Molecule SMILES: [O-]C(=O)C12C[NH2+]CC1N2
Rotational constants A, B, C (GHz): 3.05741, 1.38451, 1.1603
Dipole moment mu (Debye): 5.9051
Isotropic polarizability alpha (Bohr^3): 67.97
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1072.9176
Zero-point vibrational energy (Hartree): 0.138072
Internal energy at 0 K (Hartree): -455.138885
Internal energy at 298.15 K (Hartree): -455.131021
Enthalpy at 298.15 K (Hartree): -455.130077
Free energy at 298.15 K (Hartree): -455.171981
Heat capacity at 298.15 K (cal/mol K): 29.522
Atomization energy at 0 K (kcal/mol): -1635.2639811491
Atomization energy at 298.15 K (kcal/mol): -1645.4377845661
Atomization enthalpy at 298.15 K (kcal/mol): -1654.920700574
Atomization free energy at 298.15 K (kcal/mol): -1519.275845098