Molecule SMILES: CC1=C(N)C(=N)OC=N1
Rotational constants A, B, C (GHz): 2.42287, 1.85973, 1.06001
Dipole moment mu (Debye): 1.1056
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.1986
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.1639
Electronic spatial extent r2 (Bohr^2): 1080.6732
Zero-point vibrational energy (Hartree): 0.125359
Internal energy at 0 K (Hartree): -434.112073
Internal energy at 298.15 K (Hartree): -434.103833
Enthalpy at 298.15 K (Hartree): -434.102889
Free energy at 298.15 K (Hartree): -434.144865
Heat capacity at 298.15 K (cal/mol K): 31.123
Atomization energy at 0 K (kcal/mol): -1606.51089126
Atomization energy at 298.15 K (kcal/mol): -1615.560198549
Atomization enthalpy at 298.15 K (kcal/mol): -1624.450118552
Atomization free energy at 298.15 K (kcal/mol): -1496.965390112