Molecule SMILES: O=CNC1C2CC1C2=O
Rotational constants A, B, C (GHz): 3.9116, 1.00947, 0.89184
Dipole moment mu (Debye): 4.9205
Isotropic polarizability alpha (Bohr^3): 71.89
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0064
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 1269.3345
Zero-point vibrational energy (Hartree): 0.124597
Internal energy at 0 K (Hartree): -437.866337
Internal energy at 298.15 K (Hartree): -437.858421
Enthalpy at 298.15 K (Hartree): -437.857477
Free energy at 298.15 K (Hartree): -437.90046
Heat capacity at 298.15 K (cal/mol K): 29.157
Atomization energy at 0 K (kcal/mol): -1613.184449475
Atomization energy at 298.15 K (kcal/mol): -1622.437697189
Atomization enthalpy at 298.15 K (kcal/mol): -1631.327617192
Atomization free energy at 298.15 K (kcal/mol): -1504.834352972