Molecule SMILES: CCC1CC=C(C)C1O
Rotational constants A, B, C (GHz): 3.13355, 1.06458, 0.86826
Dipole moment mu (Debye): 1.3481
Isotropic polarizability alpha (Bohr^3): 87.87
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1436.0067
Zero-point vibrational energy (Hartree): 0.205312
Internal energy at 0 K (Hartree): -388.315535
Internal energy at 298.15 K (Hartree): -388.305538
Enthalpy at 298.15 K (Hartree): -388.304593
Free energy at 298.15 K (Hartree): -388.350249
Heat capacity at 298.15 K (cal/mol K): 37.644
Atomization energy at 0 K (kcal/mol): -2179.3124016221
Atomization energy at 298.15 K (kcal/mol): -2193.4809273331
Atomization enthalpy at 298.15 K (kcal/mol): -2206.521191862
Atomization free energy at 298.15 K (kcal/mol): -2025.0989273271