Molecule SMILES: O=CC1OCC(C=O)=C1
Rotational constants A, B, C (GHz): 4.2275, 0.92233, 0.80193
Dipole moment mu (Debye): 0.8521
Isotropic polarizability alpha (Bohr^3): 72.6
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.0815
HOMO-LUMO gap (Hartree): 0.1706
Electronic spatial extent r2 (Bohr^2): 1347.9916
Zero-point vibrational energy (Hartree): 0.110426
Internal energy at 0 K (Hartree): -457.779086
Internal energy at 298.15 K (Hartree): -457.770626
Enthalpy at 298.15 K (Hartree): -457.769682
Free energy at 298.15 K (Hartree): -457.813421
Heat capacity at 298.15 K (cal/mol K): 29.088
Atomization energy at 0 K (kcal/mol): -1570.7046002111
Atomization energy at 298.15 K (kcal/mol): -1578.727930285
Atomization enthalpy at 298.15 K (kcal/mol): -1587.024854283
Atomization free energy at 298.15 K (kcal/mol): -1469.225099749