Molecule SMILES: C1C(COCO1)O
Rotational constants A, B, C (GHz): 4.75521, 2.43239, 1.74628
Dipole moment mu (Debye): 1.481
Isotropic polarizability alpha (Bohr^3): 52.73
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 703.2478
Zero-point vibrational energy (Hartree): 0.126632
Internal energy at 0 K (Hartree): -382.781841
Internal energy at 298.15 K (Hartree): -382.77543
Enthalpy at 298.15 K (Hartree): -382.774486
Free energy at 298.15 K (Hartree): -382.811922
Heat capacity at 298.15 K (cal/mol K): 24.08
Atomization energy at 0 K (kcal/mol): -1379.786869488
Atomization energy at 298.15 K (kcal/mol): -1389.094710485
Atomization enthalpy at 298.15 K (kcal/mol): -1397.392889501
Atomization free energy at 298.15 K (kcal/mol): -1280.521220778