Molecule SMILES: CC(C)C1CC=CC1O
Rotational constants A, B, C (GHz): 2.2367, 1.38977, 1.13071
Dipole moment mu (Debye): 1.4804
Isotropic polarizability alpha (Bohr^3): 85.61
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 1230.4612
Zero-point vibrational energy (Hartree): 0.205675
Internal energy at 0 K (Hartree): -388.303209
Internal energy at 298.15 K (Hartree): -388.293534
Enthalpy at 298.15 K (Hartree): -388.29259
Free energy at 298.15 K (Hartree): -388.337343
Heat capacity at 298.15 K (cal/mol K): 37.29
Atomization energy at 0 K (kcal/mol): -2171.577725688
Atomization energy at 298.15 K (kcal/mol): -2185.9483092971
Atomization enthalpy at 298.15 K (kcal/mol): -2198.989201335
Atomization free energy at 298.15 K (kcal/mol): -2017.000296173