Molecule SMILES: OC1C2C1C1COCC21
Rotational constants A, B, C (GHz): 3.16451, 1.34115, 1.33241
Dipole moment mu (Debye): 1.7035
Isotropic polarizability alpha (Bohr^3): 73.87
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 1052.7007
Zero-point vibrational energy (Hartree): 0.161093
Internal energy at 0 K (Hartree): -422.984629
Internal energy at 298.15 K (Hartree): -422.977208
Enthalpy at 298.15 K (Hartree): -422.976264
Free energy at 298.15 K (Hartree): -423.016248
Heat capacity at 298.15 K (cal/mol K): 29.906
Atomization energy at 0 K (kcal/mol): -1835.6752955331
Atomization energy at 298.15 K (kcal/mol): -1847.9054459431
Atomization enthalpy at 298.15 K (kcal/mol): -1858.574353961
Atomization free energy at 298.15 K (kcal/mol): -1706.0055807551