Molecule SMILES: O=CC1C2C3OC3C12
Rotational constants A, B, C (GHz): 4.1204, 2.0293, 1.74513
Dipole moment mu (Debye): 4.3634
Isotropic polarizability alpha (Bohr^3): 60.92
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 756.0478
Zero-point vibrational energy (Hartree): 0.106108
Internal energy at 0 K (Hartree): -382.45698
Internal energy at 298.15 K (Hartree): -382.450627
Enthalpy at 298.15 K (Hartree): -382.449683
Free energy at 298.15 K (Hartree): -382.487619
Heat capacity at 298.15 K (cal/mol K): 24.421
Atomization energy at 0 K (kcal/mol): -1409.104089968
Atomization energy at 298.15 K (kcal/mol): -1417.5610287611
Atomization enthalpy at 298.15 K (kcal/mol): -1425.265584263
Atomization free energy at 298.15 K (kcal/mol): -1314.6884583191