Molecule SMILES: CC1(O)CC2OC1C2=O
Rotational constants A, B, C (GHz): 2.75102, 1.59692, 1.34404
Dipole moment mu (Debye): 3.3076
Isotropic polarizability alpha (Bohr^3): 67.67
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 991.2009
Zero-point vibrational energy (Hartree): 0.134483
Internal energy at 0 K (Hartree): -458.947642
Internal energy at 298.15 K (Hartree): -458.939553
Enthalpy at 298.15 K (Hartree): -458.938609
Free energy at 298.15 K (Hartree): -458.979885
Heat capacity at 298.15 K (cal/mol K): 31.405
Atomization energy at 0 K (kcal/mol): -1676.1323873011
Atomization energy at 298.15 K (kcal/mol): -1686.1656287021
Atomization enthalpy at 298.15 K (kcal/mol): -1695.64854471
Atomization free energy at 298.15 K (kcal/mol): -1559.969176239