Molecule SMILES: OC1CC2C3OC2C13O
Rotational constants A, B, C (GHz): 2.74021, 1.87771, 1.35764
Dipole moment mu (Debye): 4.192
Isotropic polarizability alpha (Bohr^3): 67.02
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0565
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 941.8225
Zero-point vibrational energy (Hartree): 0.136022
Internal energy at 0 K (Hartree): -458.893723
Internal energy at 298.15 K (Hartree): -458.886359
Enthalpy at 298.15 K (Hartree): -458.885415
Free energy at 298.15 K (Hartree): -458.925188
Heat capacity at 298.15 K (cal/mol K): 29.823
Atomization energy at 0 K (kcal/mol): -1642.2977295301
Atomization energy at 298.15 K (kcal/mol): -1652.7859149561
Atomization enthalpy at 298.15 K (kcal/mol): -1662.2688309641
Atomization free energy at 298.15 K (kcal/mol): -1525.646316466