Molecule SMILES: CC(O)C1(CO)CCO1
Rotational constants A, B, C (GHz): 2.02585, 1.51641, 1.2008
Dipole moment mu (Debye): 3.4668
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 1165.3153
Zero-point vibrational energy (Hartree): 0.181493
Internal energy at 0 K (Hartree): -461.341452
Internal energy at 298.15 K (Hartree): -461.331812
Enthalpy at 298.15 K (Hartree): -461.330868
Free energy at 298.15 K (Hartree): -461.375815
Heat capacity at 298.15 K (cal/mol K): 36.256
Atomization energy at 0 K (kcal/mol): -1922.5664667631
Atomization energy at 298.15 K (kcal/mol): -1935.180652681
Atomization enthalpy at 298.15 K (kcal/mol): -1947.035552709
Atomization free energy at 298.15 K (kcal/mol): -1780.9916512371