Molecule SMILES: C1C(CC1=O)OC=O
Rotational constants A, B, C (GHz): 9.09931, 0.91949, 0.87573
Dipole moment mu (Debye): 2.2217
Isotropic polarizability alpha (Bohr^3): 60.55
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1221.002
Zero-point vibrational energy (Hartree): 0.104737
Internal energy at 0 K (Hartree): -419.70206
Internal energy at 298.15 K (Hartree): -419.694365
Enthalpy at 298.15 K (Hartree): -419.69342
Free energy at 298.15 K (Hartree): -419.735422
Heat capacity at 298.15 K (cal/mol K): 26.76
Atomization energy at 0 K (kcal/mol): -1426.2181429251
Atomization energy at 298.15 K (kcal/mol): -1433.832337131
Atomization enthalpy at 298.15 K (kcal/mol): -1441.536265124
Atomization free energy at 298.15 K (kcal/mol): -1333.255194611