Molecule SMILES: CN1C(=N)C=CC1=O
Rotational constants A, B, C (GHz): 3.33948, 2.32398, 1.38222
Dipole moment mu (Debye): 2.6861
Isotropic polarizability alpha (Bohr^3): 67.78
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0802
HOMO-LUMO gap (Hartree): 0.1742
Electronic spatial extent r2 (Bohr^2): 838.7417
Zero-point vibrational energy (Hartree): 0.108736
Internal energy at 0 K (Hartree): -378.780319
Internal energy at 298.15 K (Hartree): -378.773158
Enthalpy at 298.15 K (Hartree): -378.772214
Free energy at 298.15 K (Hartree): -378.811822
Heat capacity at 298.15 K (cal/mol K): 25.925
Atomization energy at 0 K (kcal/mol): -1451.12711268
Atomization energy at 298.15 K (kcal/mol): -1459.076396692
Atomization enthalpy at 298.15 K (kcal/mol): -1466.780952194
Atomization free energy at 298.15 K (kcal/mol): -1356.893458641