Molecule SMILES: O=CCC1CC1CC=O
Rotational constants A, B, C (GHz): 4.52532, 0.6199, 0.5967
Dipole moment mu (Debye): 2.2093
Isotropic polarizability alpha (Bohr^3): 78.22
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1825.3894
Zero-point vibrational energy (Hartree): 0.156051
Internal energy at 0 K (Hartree): -423.027797
Internal energy at 298.15 K (Hartree): -423.017881
Enthalpy at 298.15 K (Hartree): -423.016937
Free energy at 298.15 K (Hartree): -423.064943
Heat capacity at 298.15 K (cal/mol K): 33.943
Atomization energy at 0 K (kcal/mol): -1862.7636040451
Atomization energy at 298.15 K (kcal/mol): -1873.4281195
Atomization enthalpy at 298.15 K (kcal/mol): -1884.097027518
Atomization free energy at 298.15 K (kcal/mol): -1736.5621315101