Molecule SMILES: O=CNC1CC2NC12
Rotational constants A, B, C (GHz): 5.65323, 1.25471, 1.17195
Dipole moment mu (Debye): 4.038
Isotropic polarizability alpha (Bohr^3): 66.82
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1022.5268
Zero-point vibrational energy (Hartree): 0.132147
Internal energy at 0 K (Hartree): -379.899089
Internal energy at 298.15 K (Hartree): -379.891901
Enthalpy at 298.15 K (Hartree): -379.890957
Free energy at 298.15 K (Hartree): -379.931261
Heat capacity at 298.15 K (cal/mol K): 26.638
Atomization energy at 0 K (kcal/mol): -1525.313736696
Atomization energy at 298.15 K (kcal/mol): -1535.0231834531
Atomization enthalpy at 298.15 K (kcal/mol): -1543.913730965
Atomization free energy at 298.15 K (kcal/mol): -1418.128924406