Molecule SMILES: OC12CC3OC1OC3C2
Rotational constants A, B, C (GHz): 2.72738, 1.97216, 1.81711
Dipole moment mu (Debye): 2.0227
Isotropic polarizability alpha (Bohr^3): 65.21
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.3127
Electronic spatial extent r2 (Bohr^2): 841.4429
Zero-point vibrational energy (Hartree): 0.138908
Internal energy at 0 K (Hartree): -458.945527
Internal energy at 298.15 K (Hartree): -458.939354
Enthalpy at 298.15 K (Hartree): -458.938409
Free energy at 298.15 K (Hartree): -458.97565
Heat capacity at 298.15 K (cal/mol K): 26.747
Atomization energy at 0 K (kcal/mol): -1674.8052057661
Atomization energy at 298.15 K (kcal/mol): -1686.040754411
Atomization enthalpy at 298.15 K (kcal/mol): -1695.52304291
Atomization free energy at 298.15 K (kcal/mol): -1557.311675624