Molecule SMILES: OC1C=CCC1CC=O
Rotational constants A, B, C (GHz): 3.04944, 1.05293, 0.86011
Dipole moment mu (Debye): 2.4936
Isotropic polarizability alpha (Bohr^3): 77.21
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1338.3789
Zero-point vibrational energy (Hartree): 0.158523
Internal energy at 0 K (Hartree): -423.042609
Internal energy at 298.15 K (Hartree): -423.033594
Enthalpy at 298.15 K (Hartree): -423.032649
Free energy at 298.15 K (Hartree): -423.077544
Heat capacity at 298.15 K (cal/mol K): 32.827
Atomization energy at 0 K (kcal/mol): -1872.0582673531
Atomization energy at 298.15 K (kcal/mol): -1883.288168417
Atomization enthalpy at 298.15 K (kcal/mol): -1893.956448926
Atomization free energy at 298.15 K (kcal/mol): -1744.4693724191