Molecule SMILES: CC12C3CC1C(O)C2C3
Rotational constants A, B, C (GHz): 2.28823, 1.67493, 1.49057
Dipole moment mu (Debye): 1.8353
Isotropic polarizability alpha (Bohr^3): 81.59
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 1038.4299
Zero-point vibrational energy (Hartree): 0.183127
Internal energy at 0 K (Hartree): -387.053707
Internal energy at 298.15 K (Hartree): -387.045534
Enthalpy at 298.15 K (Hartree): -387.04459
Free energy at 298.15 K (Hartree): -387.085792
Heat capacity at 298.15 K (cal/mol K): 32.955
Atomization energy at 0 K (kcal/mol): -2015.355595084
Atomization energy at 298.15 K (kcal/mol): -2028.8915917231
Atomization enthalpy at 298.15 K (kcal/mol): -2040.746491751
Atomization free energy at 298.15 K (kcal/mol): -1872.8633614001