Molecule SMILES: CC1CC=CC(C)C1O
Rotational constants A, B, C (GHz): 2.37572, 1.45958, 1.09693
Dipole moment mu (Debye): 1.4537
Isotropic polarizability alpha (Bohr^3): 86.86
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1228.7017
Zero-point vibrational energy (Hartree): 0.206149
Internal energy at 0 K (Hartree): -388.316474
Internal energy at 298.15 K (Hartree): -388.307021
Enthalpy at 298.15 K (Hartree): -388.306077
Free energy at 298.15 K (Hartree): -388.349938
Heat capacity at 298.15 K (cal/mol K): 37.05
Atomization energy at 0 K (kcal/mol): -2179.9016325731
Atomization energy at 298.15 K (kcal/mol): -2194.4115231801
Atomization enthalpy at 298.15 K (kcal/mol): -2207.452415218
Atomization free energy at 298.15 K (kcal/mol): -2024.9037720281