Molecule SMILES: CC1(O)CC2CC3C2C13
Rotational constants A, B, C (GHz): 2.8941, 1.51909, 1.50301
Dipole moment mu (Debye): 1.1386
Isotropic polarizability alpha (Bohr^3): 80.51
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3309
Electronic spatial extent r2 (Bohr^2): 1018.4081
Zero-point vibrational energy (Hartree): 0.183663
Internal energy at 0 K (Hartree): -387.073333
Internal energy at 298.15 K (Hartree): -387.065469
Enthalpy at 298.15 K (Hartree): -387.064525
Free energy at 298.15 K (Hartree): -387.104988
Heat capacity at 298.15 K (cal/mol K): 32.78
Atomization energy at 0 K (kcal/mol): -2027.671086718
Atomization energy at 298.15 K (kcal/mol): -2041.400983638
Atomization enthalpy at 298.15 K (kcal/mol): -2053.255883666
Atomization free energy at 298.15 K (kcal/mol): -1884.909024164