Molecule SMILES: CC12CCC3CC1C3O2
Rotational constants A, B, C (GHz): 2.74019, 1.80224, 1.62351
Dipole moment mu (Debye): 1.4768
Isotropic polarizability alpha (Bohr^3): 80.46
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0893
HOMO-LUMO gap (Hartree): 0.319
Electronic spatial extent r2 (Bohr^2): 963.8014
Zero-point vibrational energy (Hartree): 0.185019
Internal energy at 0 K (Hartree): -387.078624
Internal energy at 298.15 K (Hartree): -387.071424
Enthalpy at 298.15 K (Hartree): -387.070479
Free energy at 298.15 K (Hartree): -387.109558
Heat capacity at 298.15 K (cal/mol K): 30.681
Atomization energy at 0 K (kcal/mol): -2030.9912368371
Atomization energy at 298.15 K (kcal/mol): -2045.1377997331
Atomization enthalpy at 298.15 K (kcal/mol): -2056.992072252
Atomization free energy at 298.15 K (kcal/mol): -1887.7767402941