Molecule SMILES: CC1(O)C2C3CC2C13C
Rotational constants A, B, C (GHz): 2.57237, 1.59799, 1.44042
Dipole moment mu (Debye): 1.2056
Isotropic polarizability alpha (Bohr^3): 82.77
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3268
Electronic spatial extent r2 (Bohr^2): 1050.5617
Zero-point vibrational energy (Hartree): 0.181024
Internal energy at 0 K (Hartree): -387.026471
Internal energy at 298.15 K (Hartree): -387.017761
Enthalpy at 298.15 K (Hartree): -387.016817
Free energy at 298.15 K (Hartree): -387.058868
Heat capacity at 298.15 K (cal/mol K): 34.857
Atomization energy at 0 K (kcal/mol): -1998.2647599601
Atomization energy at 298.15 K (kcal/mol): -2011.463784266
Atomization enthalpy at 298.15 K (kcal/mol): -2023.318684294
Atomization free energy at 298.15 K (kcal/mol): -1855.968309084