Molecule SMILES: CC1C(C)C1C1(C)CO1
Rotational constants A, B, C (GHz): 2.26069, 1.36404, 1.08062
Dipole moment mu (Debye): 1.9613
Isotropic polarizability alpha (Bohr^3): 85.16
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3273
Electronic spatial extent r2 (Bohr^2): 1260.3232
Zero-point vibrational energy (Hartree): 0.203925
Internal energy at 0 K (Hartree): -388.260559
Internal energy at 298.15 K (Hartree): -388.250491
Enthalpy at 298.15 K (Hartree): -388.249547
Free energy at 298.15 K (Hartree): -388.295634
Heat capacity at 298.15 K (cal/mol K): 38.104
Atomization energy at 0 K (kcal/mol): -2144.8144668381
Atomization energy at 298.15 K (kcal/mol): -2158.9384394101
Atomization enthalpy at 298.15 K (kcal/mol): -2171.979331448
Atomization free energy at 298.15 K (kcal/mol): -1990.8275232921