Molecule SMILES: CC1=CC(C)(CO)CC1
Rotational constants A, B, C (GHz): 2.46149, 1.15058, 1.0138
Dipole moment mu (Debye): 1.9466
Isotropic polarizability alpha (Bohr^3): 88.3
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 1345.7794
Zero-point vibrational energy (Hartree): 0.205056
Internal energy at 0 K (Hartree): -388.31307
Internal energy at 298.15 K (Hartree): -388.303116
Enthalpy at 298.15 K (Hartree): -388.302172
Free energy at 298.15 K (Hartree): -388.347443
Heat capacity at 298.15 K (cal/mol K): 38.019
Atomization energy at 0 K (kcal/mol): -2177.765591937
Atomization energy at 298.15 K (kcal/mol): -2191.9611005351
Atomization enthalpy at 298.15 K (kcal/mol): -2205.001992573
Atomization free energy at 298.15 K (kcal/mol): -2023.3381370731