Molecule SMILES: N=C1C=CC=CNC1=O
Rotational constants A, B, C (GHz): 2.61617, 1.72934, 1.04113
Dipole moment mu (Debye): 5.0368
Isotropic polarizability alpha (Bohr^3): 83.59
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): -0.0629
HOMO-LUMO gap (Hartree): 0.1567
Electronic spatial extent r2 (Bohr^2): 1073.7136
Zero-point vibrational energy (Hartree): 0.11583
Internal energy at 0 K (Hartree): -416.849252
Internal energy at 298.15 K (Hartree): -416.841915
Enthalpy at 298.15 K (Hartree): -416.840971
Free energy at 298.15 K (Hartree): -416.882384
Heat capacity at 298.15 K (cal/mol K): 27.7
Atomization energy at 0 K (kcal/mol): -1590.535139629
Atomization energy at 298.15 K (kcal/mol): -1599.26316231
Atomization enthalpy at 298.15 K (kcal/mol): -1607.560086308
Atomization free energy at 298.15 K (kcal/mol): -1488.196579346