Molecule SMILES: CC1CC(C)(O)C=C1C
Rotational constants A, B, C (GHz): 2.42823, 1.30711, 1.07709
Dipole moment mu (Debye): 1.3766
Isotropic polarizability alpha (Bohr^3): 88.4
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2543
Electronic spatial extent r2 (Bohr^2): 1280.1094
Zero-point vibrational energy (Hartree): 0.203892
Internal energy at 0 K (Hartree): -388.320722
Internal energy at 298.15 K (Hartree): -388.310501
Enthalpy at 298.15 K (Hartree): -388.309556
Free energy at 298.15 K (Hartree): -388.355065
Heat capacity at 298.15 K (cal/mol K): 39.14
Atomization energy at 0 K (kcal/mol): -2182.567290805
Atomization energy at 298.15 K (kcal/mol): -2196.5952545001
Atomization enthalpy at 298.15 K (kcal/mol): -2209.635519029
Atomization free energy at 298.15 K (kcal/mol): -2028.1210106711