Molecule SMILES: CCC12CC3(CC3)C1O2
Rotational constants A, B, C (GHz): 4.34195, 0.99469, 0.94614
Dipole moment mu (Debye): 1.7653
Isotropic polarizability alpha (Bohr^3): 83.8
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3245
Electronic spatial extent r2 (Bohr^2): 1356.0184
Zero-point vibrational energy (Hartree): 0.181255
Internal energy at 0 K (Hartree): -387.044708
Internal energy at 298.15 K (Hartree): -387.035798
Enthalpy at 298.15 K (Hartree): -387.034854
Free energy at 298.15 K (Hartree): -387.07845
Heat capacity at 298.15 K (cal/mol K): 34.284
Atomization energy at 0 K (kcal/mol): -2009.7086415931
Atomization energy at 298.15 K (kcal/mol): -2022.7821640991
Atomization enthalpy at 298.15 K (kcal/mol): -2034.637064127
Atomization free energy at 298.15 K (kcal/mol): -1868.256190322