Molecule SMILES: CC1=NOC(O)=CC1=N
Rotational constants A, B, C (GHz): 3.23095, 1.3889, 0.97714
Dipole moment mu (Debye): 2.0683
Isotropic polarizability alpha (Bohr^3): 74.05
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.1839
Electronic spatial extent r2 (Bohr^2): 1140.2252
Zero-point vibrational energy (Hartree): 0.11219
Internal energy at 0 K (Hartree): -453.939231
Internal energy at 298.15 K (Hartree): -453.931233
Enthalpy at 298.15 K (Hartree): -453.930289
Free energy at 298.15 K (Hartree): -453.971685
Heat capacity at 298.15 K (cal/mol K): 30.286
Atomization energy at 0 K (kcal/mol): -1510.3219191771
Atomization energy at 298.15 K (kcal/mol): -1518.6345309
Atomization enthalpy at 298.15 K (kcal/mol): -1526.931454898
Atomization free energy at 298.15 K (kcal/mol): -1407.30188412