Molecule SMILES: CC1(CC1)C1CC(O)C1
Rotational constants A, B, C (GHz): 3.66053, 0.89439, 0.87286
Dipole moment mu (Debye): 1.3029
Isotropic polarizability alpha (Bohr^3): 86.15
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3269
Electronic spatial extent r2 (Bohr^2): 1460.9211
Zero-point vibrational energy (Hartree): 0.205037
Internal energy at 0 K (Hartree): -388.268188
Internal energy at 298.15 K (Hartree): -388.258594
Enthalpy at 298.15 K (Hartree): -388.25765
Free energy at 298.15 K (Hartree): -388.302785
Heat capacity at 298.15 K (cal/mol K): 37.136
Atomization energy at 0 K (kcal/mol): -2149.6017329991
Atomization energy at 298.15 K (kcal/mol): -2164.0231448371
Atomization enthalpy at 298.15 K (kcal/mol): -2177.064036875
Atomization free energy at 298.15 K (kcal/mol): -1995.314840151