Molecule SMILES: CC1OCC(=O)CO1
Rotational constants A, B, C (GHz): 4.63991, 1.56993, 1.23291
Dipole moment mu (Debye): 2.1722
Isotropic polarizability alpha (Bohr^3): 61.27
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 956.9103
Zero-point vibrational energy (Hartree): 0.129657
Internal energy at 0 K (Hartree): -420.893566
Internal energy at 298.15 K (Hartree): -420.885974
Enthalpy at 298.15 K (Hartree): -420.885029
Free energy at 298.15 K (Hartree): -420.925646
Heat capacity at 298.15 K (cal/mol K): 27.848
Atomization energy at 0 K (kcal/mol): -1546.0472615651
Atomization energy at 298.15 K (kcal/mol): -1555.503194686
Atomization enthalpy at 298.15 K (kcal/mol): -1564.393114689
Atomization free energy at 298.15 K (kcal/mol): -1438.908884941