Molecule SMILES: O=CC1CC(N1)C=O
Rotational constants A, B, C (GHz): 6.41955, 1.13827, 1.06415
Dipole moment mu (Debye): 1.4336
Isotropic polarizability alpha (Bohr^3): 62.42
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 1066.2682
Zero-point vibrational energy (Hartree): 0.117547
Internal energy at 0 K (Hartree): -399.788156
Internal energy at 298.15 K (Hartree): -399.780334
Enthalpy at 298.15 K (Hartree): -399.779389
Free energy at 298.15 K (Hartree): -399.821419
Heat capacity at 298.15 K (cal/mol K): 26.975
Atomization energy at 0 K (kcal/mol): -1467.9732192941
Atomization energy at 298.15 K (kcal/mol): -1476.396272601
Atomization enthalpy at 298.15 K (kcal/mol): -1484.693196599
Atomization free energy at 298.15 K (kcal/mol): -1368.2105834561