Molecule SMILES: CN1C=CC(C=O)C1=O
Rotational constants A, B, C (GHz): 3.05447, 1.31147, 1.01397
Dipole moment mu (Debye): 3.4528
Isotropic polarizability alpha (Bohr^3): 72.35
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.192
Electronic spatial extent r2 (Bohr^2): 1156.4685
Zero-point vibrational energy (Hartree): 0.123195
Internal energy at 0 K (Hartree): -437.935614
Internal energy at 298.15 K (Hartree): -437.926971
Enthalpy at 298.15 K (Hartree): -437.926027
Free energy at 298.15 K (Hartree): -437.969583
Heat capacity at 298.15 K (cal/mol K): 30.48
Atomization energy at 0 K (kcal/mol): -1656.656390468
Atomization energy at 298.15 K (kcal/mol): -1665.453439139
Atomization enthalpy at 298.15 K (kcal/mol): -1674.343359142
Atomization free energy at 298.15 K (kcal/mol): -1548.209657579