Molecule SMILES: OC1C2COC3C2C13O
Rotational constants A, B, C (GHz): 2.46796, 1.89737, 1.47522
Dipole moment mu (Debye): 1.9066
Isotropic polarizability alpha (Bohr^3): 66.94
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.2881
Electronic spatial extent r2 (Bohr^2): 931.4492
Zero-point vibrational energy (Hartree): 0.136249
Internal energy at 0 K (Hartree): -458.920254
Internal energy at 298.15 K (Hartree): -458.912677
Enthalpy at 298.15 K (Hartree): -458.911732
Free energy at 298.15 K (Hartree): -458.951834
Heat capacity at 298.15 K (cal/mol K): 30.117
Atomization energy at 0 K (kcal/mol): -1658.9461708091
Atomization energy at 298.15 K (kcal/mol): -1669.300696818
Atomization enthalpy at 298.15 K (kcal/mol): -1678.782985317
Atomization free energy at 298.15 K (kcal/mol): -1542.36692128