Molecule SMILES: O=C1OC2CC3C2C13
Rotational constants A, B, C (GHz): 4.35781, 2.23345, 1.90607
Dipole moment mu (Debye): 4.6489
Isotropic polarizability alpha (Bohr^3): 60.03
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 709.9905
Zero-point vibrational energy (Hartree): 0.109764
Internal energy at 0 K (Hartree): -382.551572
Internal energy at 298.15 K (Hartree): -382.546113
Enthalpy at 298.15 K (Hartree): -382.545169
Free energy at 298.15 K (Hartree): -382.581023
Heat capacity at 298.15 K (cal/mol K): 22.139
Atomization energy at 0 K (kcal/mol): -1468.4614212961
Atomization energy at 298.15 K (kcal/mol): -1477.479353135
Atomization enthalpy at 298.15 K (kcal/mol): -1485.183908637
Atomization free energy at 298.15 K (kcal/mol): -1373.300308955