Molecule SMILES: OC1C(O)C2(CN2)C1=O
Rotational constants A, B, C (GHz): 2.4253, 1.60041, 1.13877
Dipole moment mu (Debye): 2.3004
Isotropic polarizability alpha (Bohr^3): 66.55
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0506
HOMO-LUMO gap (Hartree): 0.1965
Electronic spatial extent r2 (Bohr^2): 1064.3195
Zero-point vibrational energy (Hartree): 0.122764
Internal energy at 0 K (Hartree): -474.980998
Internal energy at 298.15 K (Hartree): -474.972282
Enthalpy at 298.15 K (Hartree): -474.971338
Free energy at 298.15 K (Hartree): -475.01527
Heat capacity at 298.15 K (cal/mol K): 31.707
Atomization energy at 0 K (kcal/mol): -1548.4594061611
Atomization energy at 298.15 K (kcal/mol): -1557.210019166
Atomization enthalpy at 298.15 K (kcal/mol): -1566.099939169
Atomization free energy at 298.15 K (kcal/mol): -1439.946784827