Molecule SMILES: CCC1C=CC(C)C1O
Rotational constants A, B, C (GHz): 3.25123, 1.08595, 0.897
Dipole moment mu (Debye): 1.3639
Isotropic polarizability alpha (Bohr^3): 87.76
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1404.7029
Zero-point vibrational energy (Hartree): 0.20523
Internal energy at 0 K (Hartree): -388.306541
Internal energy at 298.15 K (Hartree): -388.296703
Enthalpy at 298.15 K (Hartree): -388.295759
Free energy at 298.15 K (Hartree): -388.341014
Heat capacity at 298.15 K (cal/mol K): 37.527
Atomization energy at 0 K (kcal/mol): -2173.668585676
Atomization energy at 298.15 K (kcal/mol): -2187.9368853181
Atomization enthalpy at 298.15 K (kcal/mol): -2200.977777356
Atomization free energy at 298.15 K (kcal/mol): -2019.303881712