Molecule SMILES: CC(C)C1(O)CC=CC1
Rotational constants A, B, C (GHz): 2.87233, 1.25345, 1.09071
Dipole moment mu (Debye): 1.3567
Isotropic polarizability alpha (Bohr^3): 85.8
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1243.5151
Zero-point vibrational energy (Hartree): 0.204943
Internal energy at 0 K (Hartree): -388.311564
Internal energy at 298.15 K (Hartree): -388.301954
Enthalpy at 298.15 K (Hartree): -388.30101
Free energy at 298.15 K (Hartree): -388.345239
Heat capacity at 298.15 K (cal/mol K): 37.784
Atomization energy at 0 K (kcal/mol): -2176.820563383
Atomization energy at 298.15 K (kcal/mol): -2191.2319350771
Atomization enthalpy at 298.15 K (kcal/mol): -2204.272827115
Atomization free energy at 298.15 K (kcal/mol): -2021.955107237