Molecule SMILES: CC12CCC(C1O)C2O
Rotational constants A, B, C (GHz): 2.0897, 1.664, 1.49129
Dipole moment mu (Debye): 1.9892
Isotropic polarizability alpha (Bohr^3): 77.72
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 1051.1968
Zero-point vibrational energy (Hartree): 0.18284
Internal energy at 0 K (Hartree): -424.218335
Internal energy at 298.15 K (Hartree): -424.209479
Enthalpy at 298.15 K (Hartree): -424.208535
Free energy at 298.15 K (Hartree): -424.250903
Heat capacity at 298.15 K (cal/mol K): 35.16
Atomization energy at 0 K (kcal/mol): -1981.9852939731
Atomization energy at 298.15 K (kcal/mol): -1995.0920744561
Atomization enthalpy at 298.15 K (kcal/mol): -2006.946974484
Atomization free energy at 298.15 K (kcal/mol): -1839.5401234641