Molecule SMILES: O=C1OC2C3CC3C12
Rotational constants A, B, C (GHz): 4.38448, 2.0488, 1.8668
Dipole moment mu (Debye): 4.2555
Isotropic polarizability alpha (Bohr^3): 59.57
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 732.2021
Zero-point vibrational energy (Hartree): 0.108565
Internal energy at 0 K (Hartree): -382.518384
Internal energy at 298.15 K (Hartree): -382.512577
Enthalpy at 298.15 K (Hartree): -382.511632
Free energy at 298.15 K (Hartree): -382.548238
Heat capacity at 298.15 K (cal/mol K): 23.064
Atomization energy at 0 K (kcal/mol): -1447.6356526041
Atomization energy at 298.15 K (kcal/mol): -1456.435211311
Atomization enthalpy at 298.15 K (kcal/mol): -1464.139139304
Atomization free energy at 298.15 K (kcal/mol): -1352.72742639