Molecule SMILES: OC1C(CC1=O)OC=O
Rotational constants A, B, C (GHz): 3.94183, 0.88, 0.7507
Dipole moment mu (Debye): 2.4792
Isotropic polarizability alpha (Bohr^3): 64.4
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): -0.0504
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1409.7271
Zero-point vibrational energy (Hartree): 0.109146
Internal energy at 0 K (Hartree): -494.914476
Internal energy at 298.15 K (Hartree): -494.905397
Enthalpy at 298.15 K (Hartree): -494.904452
Free energy at 298.15 K (Hartree): -494.949657
Heat capacity at 298.15 K (cal/mol K): 31.157
Atomization energy at 0 K (kcal/mol): -1518.9871909581
Atomization energy at 298.15 K (kcal/mol): -1526.621465452
Atomization enthalpy at 298.15 K (kcal/mol): -1534.917761941
Atomization free energy at 298.15 K (kcal/mol): -1417.7825394381