Molecule SMILES: CC1CC(O)CC=C1
Rotational constants A, B, C (GHz): 3.25261, 1.64299, 1.16967
Dipole moment mu (Debye): 1.2592
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1059.8362
Zero-point vibrational energy (Hartree): 0.178008
Internal energy at 0 K (Hartree): -349.026042
Internal energy at 298.15 K (Hartree): -349.01793
Enthalpy at 298.15 K (Hartree): -349.016986
Free energy at 298.15 K (Hartree): -349.058115
Heat capacity at 298.15 K (cal/mol K): 31.605
Atomization energy at 0 K (kcal/mol): -1901.8436095471
Atomization energy at 298.15 K (kcal/mol): -1914.528703982
Atomization enthalpy at 298.15 K (kcal/mol): -1925.791235514
Atomization free energy at 298.15 K (kcal/mol): -1768.47096416