Molecule SMILES: CC1=CN=C(N1)OC=N
Rotational constants A, B, C (GHz): 6.65822, 0.84924, 0.75673
Dipole moment mu (Debye): 2.6677
Isotropic polarizability alpha (Bohr^3): 76.57
HOMO energy (Hartree): -0.2093
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1459.9641
Zero-point vibrational energy (Hartree): 0.12503
Internal energy at 0 K (Hartree): -434.109852
Internal energy at 298.15 K (Hartree): -434.101218
Enthalpy at 298.15 K (Hartree): -434.100274
Free energy at 298.15 K (Hartree): -434.144073
Heat capacity at 298.15 K (cal/mol K): 30.509
Atomization energy at 0 K (kcal/mol): -1605.117193771
Atomization energy at 298.15 K (kcal/mol): -1613.9192625141
Atomization enthalpy at 298.15 K (kcal/mol): -1622.809182517
Atomization free energy at 298.15 K (kcal/mol): -1496.468402984