Molecule SMILES: C1C(CO1)OCC=O
Rotational constants A, B, C (GHz): 7.99679, 0.84104, 0.80114
Dipole moment mu (Debye): 1.5903
Isotropic polarizability alpha (Bohr^3): 62.04
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1357.841
Zero-point vibrational energy (Hartree): 0.12784
Internal energy at 0 K (Hartree): -420.840763
Internal energy at 298.15 K (Hartree): -420.832281
Enthalpy at 298.15 K (Hartree): -420.831337
Free energy at 298.15 K (Hartree): -420.875752
Heat capacity at 298.15 K (cal/mol K): 28.006
Atomization energy at 0 K (kcal/mol): -1512.912903838
Atomization energy at 298.15 K (kcal/mol): -1521.8103539491
Atomization enthalpy at 298.15 K (kcal/mol): -1530.7009014611
Atomization free energy at 298.15 K (kcal/mol): -1407.599950895