Molecule SMILES: [O-]C(=O)C12C[NH2+]C1CN2
Rotational constants A, B, C (GHz): 2.73582, 1.57983, 1.21839
Dipole moment mu (Debye): 5.4978
Isotropic polarizability alpha (Bohr^3): 67.92
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2403
Electronic spatial extent r2 (Bohr^2): 1030.2248
Zero-point vibrational energy (Hartree): 0.137753
Internal energy at 0 K (Hartree): -455.11645
Internal energy at 298.15 K (Hartree): -455.108727
Enthalpy at 298.15 K (Hartree): -455.107783
Free energy at 298.15 K (Hartree): -455.148892
Heat capacity at 298.15 K (cal/mol K): 29.64
Atomization energy at 0 K (kcal/mol): -1621.185816734
Atomization energy at 298.15 K (kcal/mol): -1631.4480989201
Atomization enthalpy at 298.15 K (kcal/mol): -1640.931014928
Atomization free energy at 298.15 K (kcal/mol): -1504.787289797