Molecule SMILES: CC(OC=O)C1OC1C
Rotational constants A, B, C (GHz): 2.36062, 1.06029, 0.80979
Dipole moment mu (Debye): 2.6035
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.2766
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 1429.3594
Zero-point vibrational energy (Hartree): 0.155723
Internal energy at 0 K (Hartree): -460.169736
Internal energy at 298.15 K (Hartree): -460.159623
Enthalpy at 298.15 K (Hartree): -460.158679
Free energy at 298.15 K (Hartree): -460.206624
Heat capacity at 298.15 K (cal/mol K): 35.002
Atomization energy at 0 K (kcal/mol): -1815.1557512331
Atomization energy at 298.15 K (kcal/mol): -1825.696019906
Atomization enthalpy at 298.15 K (kcal/mol): -1836.364927924
Atomization free energy at 298.15 K (kcal/mol): -1688.536357704