Molecule SMILES: N=C1NC=CC1=O
Rotational constants A, B, C (GHz): 3.91083, 3.65097, 1.88822
Dipole moment mu (Debye): 6.266
Isotropic polarizability alpha (Bohr^3): 55.9
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0785
HOMO-LUMO gap (Hartree): 0.1557
Electronic spatial extent r2 (Bohr^2): 613.3805
Zero-point vibrational energy (Hartree): 0.079509
Internal energy at 0 K (Hartree): -339.464024
Internal energy at 298.15 K (Hartree): -339.457958
Enthalpy at 298.15 K (Hartree): -339.457014
Free energy at 298.15 K (Hartree): -339.494474
Heat capacity at 298.15 K (cal/mol K): 21.536
Atomization energy at 0 K (kcal/mol): -1156.839824387
Atomization energy at 298.15 K (kcal/mol): -1162.809945013
Atomization enthalpy at 298.15 K (kcal/mol): -1168.736140009
Atomization free energy at 298.15 K (kcal/mol): -1084.443483548