Molecule SMILES: O=CC1NC2CC1C2=O
Rotational constants A, B, C (GHz): 2.92315, 1.3621, 1.17298
Dipole moment mu (Debye): 4.1677
Isotropic polarizability alpha (Bohr^3): 69.27
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 1064.04
Zero-point vibrational energy (Hartree): 0.12469
Internal energy at 0 K (Hartree): -437.869973
Internal energy at 298.15 K (Hartree): -437.862443
Enthalpy at 298.15 K (Hartree): -437.861499
Free energy at 298.15 K (Hartree): -437.902623
Heat capacity at 298.15 K (cal/mol K): 28.379
Atomization energy at 0 K (kcal/mol): -1615.4660721991
Atomization energy at 298.15 K (kcal/mol): -1624.961538387
Atomization enthalpy at 298.15 K (kcal/mol): -1633.85145839
Atomization free energy at 298.15 K (kcal/mol): -1506.191654939