Molecule SMILES: O=CCC1OC1C1CO1
Rotational constants A, B, C (GHz): 3.67767, 0.89876, 0.8106
Dipole moment mu (Debye): 4.1107
Isotropic polarizability alpha (Bohr^3): 69.95
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1403.539
Zero-point vibrational energy (Hartree): 0.133391
Internal energy at 0 K (Hartree): -458.918443
Internal energy at 298.15 K (Hartree): -458.90957
Enthalpy at 298.15 K (Hartree): -458.908625
Free energy at 298.15 K (Hartree): -458.953548
Heat capacity at 298.15 K (cal/mol K): 30.956
Atomization energy at 0 K (kcal/mol): -1657.8097520101
Atomization energy at 298.15 K (kcal/mol): -1667.351026355
Atomization enthalpy at 298.15 K (kcal/mol): -1676.833314854
Atomization free energy at 298.15 K (kcal/mol): -1543.442471706