Molecule SMILES: CC1CC2(C)CC2C1O
Rotational constants A, B, C (GHz): 2.64604, 1.40509, 1.07982
Dipole moment mu (Debye): 1.4316
Isotropic polarizability alpha (Bohr^3): 85.02
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 1226.6108
Zero-point vibrational energy (Hartree): 0.205972
Internal energy at 0 K (Hartree): -388.29668
Internal energy at 298.15 K (Hartree): -388.287412
Enthalpy at 298.15 K (Hartree): -388.286468
Free energy at 298.15 K (Hartree): -388.330045
Heat capacity at 298.15 K (cal/mol K): 36.751
Atomization energy at 0 K (kcal/mol): -2167.480719427
Atomization energy at 298.15 K (kcal/mol): -2182.1066991991
Atomization enthalpy at 298.15 K (kcal/mol): -2195.147591237
Atomization free energy at 298.15 K (kcal/mol): -2012.4207354911