Molecule SMILES: OC1CC2OC1C21CO1
Rotational constants A, B, C (GHz): 2.48197, 1.88087, 1.43124
Dipole moment mu (Debye): 2.0497
Isotropic polarizability alpha (Bohr^3): 66.99
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0632
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 944.1372
Zero-point vibrational energy (Hartree): 0.136648
Internal energy at 0 K (Hartree): -458.906051
Internal energy at 298.15 K (Hartree): -458.89887
Enthalpy at 298.15 K (Hartree): -458.897926
Free energy at 298.15 K (Hartree): -458.937402
Heat capacity at 298.15 K (cal/mol K): 28.938
Atomization energy at 0 K (kcal/mol): -1650.0336604821
Atomization energy at 298.15 K (kcal/mol): -1660.636680055
Atomization enthalpy at 298.15 K (kcal/mol): -1670.119596063
Atomization free energy at 298.15 K (kcal/mol): -1533.3107113921