Molecule SMILES: OCC(O)(C=O)C1CO1
Rotational constants A, B, C (GHz): 2.76985, 1.24309, 1.04724
Dipole moment mu (Debye): 1.9654
Isotropic polarizability alpha (Bohr^3): 64.67
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1165.1287
Zero-point vibrational energy (Hartree): 0.133443
Internal energy at 0 K (Hartree): -496.06979
Internal energy at 298.15 K (Hartree): -496.060633
Enthalpy at 298.15 K (Hartree): -496.059689
Free energy at 298.15 K (Hartree): -496.103965
Heat capacity at 298.15 K (cal/mol K): 33.24
Atomization energy at 0 K (kcal/mol): -1616.1055038701
Atomization energy at 298.15 K (kcal/mol): -1625.46793815
Atomization enthalpy at 298.15 K (kcal/mol): -1634.950854158
Atomization free energy at 298.15 K (kcal/mol): -1500.8986165241