Molecule SMILES: OC1C2COC3CC2C13
Rotational constants A, B, C (GHz): 2.77041, 1.89237, 1.6979
Dipole moment mu (Debye): 2.1138
Isotropic polarizability alpha (Bohr^3): 72.8
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 894.5033
Zero-point vibrational energy (Hartree): 0.162873
Internal energy at 0 K (Hartree): -422.994417
Internal energy at 298.15 K (Hartree): -422.987897
Enthalpy at 298.15 K (Hartree): -422.986953
Free energy at 298.15 K (Hartree): -423.024846
Heat capacity at 298.15 K (cal/mol K): 28.17
Atomization energy at 0 K (kcal/mol): -1841.8173536251
Atomization energy at 298.15 K (kcal/mol): -1854.612889644
Atomization enthalpy at 298.15 K (kcal/mol): -1865.2817976621
Atomization free energy at 298.15 K (kcal/mol): -1711.4009031371