Molecule SMILES: CN=C1N=CNC=C1O
Rotational constants A, B, C (GHz): 2.55574, 1.61742, 0.99664
Dipole moment mu (Debye): 6.4059
Isotropic polarizability alpha (Bohr^3): 80.34
HOMO energy (Hartree): -0.1912
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.1852
Electronic spatial extent r2 (Bohr^2): 1141.2163
Zero-point vibrational energy (Hartree): 0.125072
Internal energy at 0 K (Hartree): -434.089429
Internal energy at 298.15 K (Hartree): -434.08085
Enthalpy at 298.15 K (Hartree): -434.079906
Free energy at 298.15 K (Hartree): -434.124519
Heat capacity at 298.15 K (cal/mol K): 31.139
Atomization energy at 0 K (kcal/mol): -1592.301577464
Atomization energy at 298.15 K (kcal/mol): -1601.138159202
Atomization enthalpy at 298.15 K (kcal/mol): -1610.028079205
Atomization free energy at 298.15 K (kcal/mol): -1484.198091998