Molecule SMILES: OC12C=CN3C1C2C3=O
Rotational constants A, B, C (GHz): 3.41312, 1.69688, 1.40507
Dipole moment mu (Debye): 3.6495
Isotropic polarizability alpha (Bohr^3): 65.6
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 891.1523
Zero-point vibrational energy (Hartree): 0.10077
Internal energy at 0 K (Hartree): -436.647431
Internal energy at 298.15 K (Hartree): -436.640689
Enthalpy at 298.15 K (Hartree): -436.639745
Free energy at 298.15 K (Hartree): -436.678228
Heat capacity at 298.15 K (cal/mol K): 27.197
Atomization energy at 0 K (kcal/mol): -1476.161584235
Atomization energy at 298.15 K (kcal/mol): -1484.3744220271
Atomization enthalpy at 298.15 K (kcal/mol): -1492.07835002
Atomization free energy at 298.15 K (kcal/mol): -1379.09535457