Molecule SMILES: CNC1=CN=CC(=N)O1
Rotational constants A, B, C (GHz): 2.86262, 1.44602, 0.96806
Dipole moment mu (Debye): 3.6293
Isotropic polarizability alpha (Bohr^3): 83
HOMO energy (Hartree): -0.1936
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.1484
Electronic spatial extent r2 (Bohr^2): 1173.0894
Zero-point vibrational energy (Hartree): 0.125087
Internal energy at 0 K (Hartree): -434.084551
Internal energy at 298.15 K (Hartree): -434.076139
Enthalpy at 298.15 K (Hartree): -434.075195
Free energy at 298.15 K (Hartree): -434.118117
Heat capacity at 298.15 K (cal/mol K): 30.51
Atomization energy at 0 K (kcal/mol): -1589.240588562
Atomization energy at 298.15 K (kcal/mol): -1598.1819643031
Atomization enthalpy at 298.15 K (kcal/mol): -1607.071884306
Atomization free energy at 298.15 K (kcal/mol): -1480.18077938