Molecule SMILES: CC1C(C)C1C1CC1O
Rotational constants A, B, C (GHz): 2.5845, 1.05432, 0.90114
Dipole moment mu (Debye): 1.4237
Isotropic polarizability alpha (Bohr^3): 86.59
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 1425.8607
Zero-point vibrational energy (Hartree): 0.204433
Internal energy at 0 K (Hartree): -388.260288
Internal energy at 298.15 K (Hartree): -388.250064
Enthalpy at 298.15 K (Hartree): -388.24912
Free energy at 298.15 K (Hartree): -388.295797
Heat capacity at 298.15 K (cal/mol K): 38.275
Atomization energy at 0 K (kcal/mol): -2144.6444118991
Atomization energy at 298.15 K (kcal/mol): -2158.6704930671
Atomization enthalpy at 298.15 K (kcal/mol): -2171.711385105
Atomization free energy at 298.15 K (kcal/mol): -1990.9298072591