Molecule SMILES: O=C1CC2COC3C2C13
Rotational constants A, B, C (GHz): 2.99427, 1.70902, 1.50905
Dipole moment mu (Debye): 3.9121
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 921.1257
Zero-point vibrational energy (Hartree): 0.138489
Internal energy at 0 K (Hartree): -421.843269
Internal energy at 298.15 K (Hartree): -421.836707
Enthalpy at 298.15 K (Hartree): -421.835763
Free energy at 298.15 K (Hartree): -421.874323
Heat capacity at 298.15 K (cal/mol K): 26.664
Atomization energy at 0 K (kcal/mol): -1747.3132432071
Atomization energy at 298.15 K (kcal/mol): -1758.3053183601
Atomization enthalpy at 298.15 K (kcal/mol): -1767.788234368
Atomization free energy at 298.15 K (kcal/mol): -1630.6599476161