Molecule SMILES: c1coc(n1)N=CN
Rotational constants A, B, C (GHz): 8.25636, 1.21609, 1.06003
Dipole moment mu (Debye): 2.9297
Isotropic polarizability alpha (Bohr^3): 69.23
HOMO energy (Hartree): -0.2003
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.1861
Electronic spatial extent r2 (Bohr^2): 1039.2127
Zero-point vibrational energy (Hartree): 0.096969
Internal energy at 0 K (Hartree): -394.823206
Internal energy at 298.15 K (Hartree): -394.815873
Enthalpy at 298.15 K (Hartree): -394.814929
Free energy at 298.15 K (Hartree): -394.855573
Heat capacity at 298.15 K (cal/mol K): 25.439
Atomization energy at 0 K (kcal/mol): -1329.434919819
Atomization energy at 298.15 K (kcal/mol): -1336.38709203
Atomization enthalpy at 298.15 K (kcal/mol): -1343.498651527
Atomization free energy at 298.15 K (kcal/mol): -1242.120807523