Molecule SMILES: CCC1CC(C)(O)C=C1
Rotational constants A, B, C (GHz): 3.59415, 0.90641, 0.87235
Dipole moment mu (Debye): 1.2897
Isotropic polarizability alpha (Bohr^3): 88.01
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1490.3511
Zero-point vibrational energy (Hartree): 0.204596
Internal energy at 0 K (Hartree): -388.311968
Internal energy at 298.15 K (Hartree): -388.302013
Enthalpy at 298.15 K (Hartree): -388.301068
Free energy at 298.15 K (Hartree): -388.34667
Heat capacity at 298.15 K (cal/mol K): 38.121
Atomization energy at 0 K (kcal/mol): -2177.074077019
Atomization energy at 298.15 K (kcal/mol): -2191.2689581081
Atomization enthalpy at 298.15 K (kcal/mol): -2204.309222637
Atomization free energy at 298.15 K (kcal/mol): -2022.8530726161