Molecule SMILES: CC1(C)CC=CC1O
Rotational constants A, B, C (GHz): 2.42655, 2.25111, 1.60155
Dipole moment mu (Debye): 1.523
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 914.8322
Zero-point vibrational energy (Hartree): 0.176798
Internal energy at 0 K (Hartree): -349.02044
Internal energy at 298.15 K (Hartree): -349.012112
Enthalpy at 298.15 K (Hartree): -349.011168
Free energy at 298.15 K (Hartree): -349.052529
Heat capacity at 298.15 K (cal/mol K): 32.783
Atomization energy at 0 K (kcal/mol): -1898.3283041291
Atomization energy at 298.15 K (kcal/mol): -1910.8778566201
Atomization enthalpy at 298.15 K (kcal/mol): -1922.140388152
Atomization free energy at 298.15 K (kcal/mol): -1764.9656988861