Molecule SMILES: CCCC12CC(C1)O2
Rotational constants A, B, C (GHz): 5.19001, 1.14812, 1.12053
Dipole moment mu (Debye): 1.6915
Isotropic polarizability alpha (Bohr^3): 75.74
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0923
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 1170.1916
Zero-point vibrational energy (Hartree): 0.176508
Internal energy at 0 K (Hartree): -348.947096
Internal energy at 298.15 K (Hartree): -348.938995
Enthalpy at 298.15 K (Hartree): -348.938051
Free energy at 298.15 K (Hartree): -348.979975
Heat capacity at 298.15 K (cal/mol K): 30.696
Atomization energy at 0 K (kcal/mol): -1852.304284033
Atomization energy at 298.15 K (kcal/mol): -1864.996281067
Atomization enthalpy at 298.15 K (kcal/mol): -1876.258812599
Atomization free energy at 298.15 K (kcal/mol): -1719.4374109001