Molecule SMILES: CC1CCC(OC=O)=N1
Rotational constants A, B, C (GHz): 3.83674, 0.91745, 0.76845
Dipole moment mu (Debye): 3.982
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 1462.5389
Zero-point vibrational energy (Hartree): 0.147165
Internal energy at 0 K (Hartree): -439.136884
Internal energy at 298.15 K (Hartree): -439.127956
Enthalpy at 298.15 K (Hartree): -439.127012
Free energy at 298.15 K (Hartree): -439.171635
Heat capacity at 298.15 K (cal/mol K): 31.671
Atomization energy at 0 K (kcal/mol): -1782.6125069841
Atomization energy at 298.15 K (kcal/mol): -1793.007821078
Atomization enthalpy at 298.15 K (kcal/mol): -1803.083733091
Atomization free energy at 298.15 K (kcal/mol): -1661.285524361