Molecule SMILES: CN=C1NC=CN=C1O
Rotational constants A, B, C (GHz): 3.08814, 1.50572, 1.01859
Dipole moment mu (Debye): 1.7207
Isotropic polarizability alpha (Bohr^3): 80.7
HOMO energy (Hartree): -0.1877
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.1543
Electronic spatial extent r2 (Bohr^2): 1120.0898
Zero-point vibrational energy (Hartree): 0.125964
Internal energy at 0 K (Hartree): -434.101349
Internal energy at 298.15 K (Hartree): -434.093236
Enthalpy at 298.15 K (Hartree): -434.092292
Free energy at 298.15 K (Hartree): -434.134236
Heat capacity at 298.15 K (cal/mol K): 30.363
Atomization energy at 0 K (kcal/mol): -1599.781484744
Atomization energy at 298.15 K (kcal/mol): -1608.910485676
Atomization enthalpy at 298.15 K (kcal/mol): -1617.800405679
Atomization free energy at 298.15 K (kcal/mol): -1490.295596951