Molecule SMILES: CN1C=COC1=N
Rotational constants A, B, C (GHz): 4.11426, 3.43358, 1.89409
Dipole moment mu (Debye): 3.115
Isotropic polarizability alpha (Bohr^3): 56.61
HOMO energy (Hartree): -0.1889
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 643.3484
Zero-point vibrational energy (Hartree): 0.102517
Internal energy at 0 K (Hartree): -340.654874
Internal energy at 298.15 K (Hartree): -340.648235
Enthalpy at 298.15 K (Hartree): -340.647291
Free energy at 298.15 K (Hartree): -340.686744
Heat capacity at 298.15 K (cal/mol K): 23.322
Atomization energy at 0 K (kcal/mol): -1276.257297123
Atomization energy at 298.15 K (kcal/mol): -1283.64496058
Atomization enthalpy at 298.15 K (kcal/mol): -1290.757147586
Atomization free energy at 298.15 K (kcal/mol): -1191.381057292