Molecule SMILES: OC1C2C3C2(O)CC13O
Rotational constants A, B, C (GHz): 2.63027, 1.58049, 1.29288
Dipole moment mu (Debye): 0.7598
Isotropic polarizability alpha (Bohr^3): 67.69
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 1009.2036
Zero-point vibrational energy (Hartree): 0.134606
Internal energy at 0 K (Hartree): -458.901777
Internal energy at 298.15 K (Hartree): -458.893704
Enthalpy at 298.15 K (Hartree): -458.89276
Free energy at 298.15 K (Hartree): -458.933632
Heat capacity at 298.15 K (cal/mol K): 32.5
Atomization energy at 0 K (kcal/mol): -1647.3516870161
Atomization energy at 298.15 K (kcal/mol): -1657.3949685611
Atomization enthalpy at 298.15 K (kcal/mol): -1666.8778845691
Atomization free energy at 298.15 K (kcal/mol): -1530.9450024621