Molecule SMILES: CC1=CCC(C)(CO)C1
Rotational constants A, B, C (GHz): 2.85219, 1.04604, 1.00687
Dipole moment mu (Debye): 1.553
Isotropic polarizability alpha (Bohr^3): 87.46
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 1361.7742
Zero-point vibrational energy (Hartree): 0.204947
Internal energy at 0 K (Hartree): -388.313151
Internal energy at 298.15 K (Hartree): -388.303258
Enthalpy at 298.15 K (Hartree): -388.302313
Free energy at 298.15 K (Hartree): -388.347447
Heat capacity at 298.15 K (cal/mol K): 37.953
Atomization energy at 0 K (kcal/mol): -2177.8164201661
Atomization energy at 298.15 K (kcal/mol): -2192.0502068131
Atomization enthalpy at 298.15 K (kcal/mol): -2205.090471342
Atomization free energy at 298.15 K (kcal/mol): -2023.3406471091