Molecule SMILES: CC(O)CC1CO1
Rotational constants A, B, C (GHz): 5.94632, 1.41037, 1.30468
Dipole moment mu (Debye): 1.4179
Isotropic polarizability alpha (Bohr^3): 60.9
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3296
Electronic spatial extent r2 (Bohr^2): 959.9123
Zero-point vibrational energy (Hartree): 0.146603
Internal energy at 0 K (Hartree): -346.832253
Internal energy at 298.15 K (Hartree): -346.82418
Enthalpy at 298.15 K (Hartree): -346.823235
Free energy at 298.15 K (Hartree): -346.864816
Heat capacity at 298.15 K (cal/mol K): 28.804
Atomization energy at 0 K (kcal/mol): -1547.754086045
Atomization energy at 298.15 K (kcal/mol): -1557.796740081
Atomization enthalpy at 298.15 K (kcal/mol): -1567.280283598
Atomization free energy at 298.15 K (kcal/mol): -1436.930976573