Molecule SMILES: CC1(CC1)C1CC1O
Rotational constants A, B, C (GHz): 3.22286, 1.7306, 1.34097
Dipole moment mu (Debye): 1.5232
Isotropic polarizability alpha (Bohr^3): 74.93
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 992.2598
Zero-point vibrational energy (Hartree): 0.176257
Internal energy at 0 K (Hartree): -348.971679
Internal energy at 298.15 K (Hartree): -348.963146
Enthalpy at 298.15 K (Hartree): -348.962202
Free energy at 298.15 K (Hartree): -349.004379
Heat capacity at 298.15 K (cal/mol K): 32.979
Atomization energy at 0 K (kcal/mol): -1867.73033778
Atomization energy at 298.15 K (kcal/mol): -1880.1512509261
Atomization enthalpy at 298.15 K (kcal/mol): -1891.413782458
Atomization free energy at 298.15 K (kcal/mol): -1734.751140536