Molecule SMILES: CC1C2CC1C21CC1O
Rotational constants A, B, C (GHz): 3.87153, 1.10713, 1.02092
Dipole moment mu (Debye): 1.5468
Isotropic polarizability alpha (Bohr^3): 84.08
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 1258.9594
Zero-point vibrational energy (Hartree): 0.182148
Internal energy at 0 K (Hartree): -387.011218
Internal energy at 298.15 K (Hartree): -387.002635
Enthalpy at 298.15 K (Hartree): -387.001691
Free energy at 298.15 K (Hartree): -387.044
Heat capacity at 298.15 K (cal/mol K): 34.032
Atomization energy at 0 K (kcal/mol): -1988.693365183
Atomization energy at 298.15 K (kcal/mol): -2001.9720831321
Atomization enthalpy at 298.15 K (kcal/mol): -2013.82698316
Atomization free energy at 298.15 K (kcal/mol): -1846.6385052721