Molecule SMILES: CC1C2CC1C(O)C2O
Rotational constants A, B, C (GHz): 2.47821, 1.43721, 1.35957
Dipole moment mu (Debye): 2.0987
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0625
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 1094.0311
Zero-point vibrational energy (Hartree): 0.183986
Internal energy at 0 K (Hartree): -424.213385
Internal energy at 298.15 K (Hartree): -424.205037
Enthalpy at 298.15 K (Hartree): -424.204093
Free energy at 298.15 K (Hartree): -424.245716
Heat capacity at 298.15 K (cal/mol K): 33.716
Atomization energy at 0 K (kcal/mol): -1978.8791244231
Atomization energy at 298.15 K (kcal/mol): -1992.3046794781
Atomization enthalpy at 298.15 K (kcal/mol): -2004.159579506
Atomization free energy at 298.15 K (kcal/mol): -1836.2852342811