Molecule SMILES: [O-]C(=O)C1OC2C[NH2+]C12
Rotational constants A, B, C (GHz): 3.45985, 1.37808, 1.17437
Dipole moment mu (Debye): 7.1371
Isotropic polarizability alpha (Bohr^3): 64.45
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1039.232
Zero-point vibrational energy (Hartree): 0.125709
Internal energy at 0 K (Hartree): -475.002573
Internal energy at 298.15 K (Hartree): -474.995339
Enthalpy at 298.15 K (Hartree): -474.994395
Free energy at 298.15 K (Hartree): -475.034811
Heat capacity at 298.15 K (cal/mol K): 27.451
Atomization energy at 0 K (kcal/mol): -1561.9979128361
Atomization energy at 298.15 K (kcal/mol): -1571.6784941791
Atomization enthalpy at 298.15 K (kcal/mol): -1580.568414182
Atomization free energy at 298.15 K (kcal/mol): -1452.208938196