Molecule SMILES: c1cnoc1N=CN
Rotational constants A, B, C (GHz): 8.11627, 1.20778, 1.05141
Dipole moment mu (Debye): 4.3815
Isotropic polarizability alpha (Bohr^3): 70.65
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.1852
Electronic spatial extent r2 (Bohr^2): 1043.2445
Zero-point vibrational energy (Hartree): 0.096431
Internal energy at 0 K (Hartree): -394.78652
Internal energy at 298.15 K (Hartree): -394.779187
Enthalpy at 298.15 K (Hartree): -394.778243
Free energy at 298.15 K (Hartree): -394.818704
Heat capacity at 298.15 K (cal/mol K): 25.672
Atomization energy at 0 K (kcal/mol): -1306.414124645
Atomization energy at 298.15 K (kcal/mol): -1313.366296856
Atomization enthalpy at 298.15 K (kcal/mol): -1320.477856353
Atomization free energy at 298.15 K (kcal/mol): -1218.985178202