Molecule SMILES: O=CC1CC2C1N2C=O
Rotational constants A, B, C (GHz): 5.99022, 0.81669, 0.76278
Dipole moment mu (Debye): 1.323
Isotropic polarizability alpha (Bohr^3): 73.18
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0392
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1419.895
Zero-point vibrational energy (Hartree): 0.122712
Internal energy at 0 K (Hartree): -437.85899
Internal energy at 298.15 K (Hartree): -437.850726
Enthalpy at 298.15 K (Hartree): -437.849782
Free energy at 298.15 K (Hartree): -437.892734
Heat capacity at 298.15 K (cal/mol K): 29.437
Atomization energy at 0 K (kcal/mol): -1608.5741408521
Atomization energy at 298.15 K (kcal/mol): -1617.609015434
Atomization enthalpy at 298.15 K (kcal/mol): -1626.498935437
Atomization free energy at 298.15 K (kcal/mol): -1499.9862184381