Molecule SMILES: CCC1CC(O)C=C1
Rotational constants A, B, C (GHz): 4.97575, 1.14064, 1.01421
Dipole moment mu (Debye): 1.7337
Isotropic polarizability alpha (Bohr^3): 76.81
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1209.1471
Zero-point vibrational energy (Hartree): 0.177409
Internal energy at 0 K (Hartree): -349.019294
Internal energy at 298.15 K (Hartree): -349.010826
Enthalpy at 298.15 K (Hartree): -349.009882
Free energy at 298.15 K (Hartree): -349.052471
Heat capacity at 298.15 K (cal/mol K): 31.899
Atomization energy at 0 K (kcal/mol): -1897.6091788151
Atomization energy at 298.15 K (kcal/mol): -1910.0708800461
Atomization enthalpy at 298.15 K (kcal/mol): -1921.333411578
Atomization free energy at 298.15 K (kcal/mol): -1764.9293033641