Molecule SMILES: c1cnoc1C#N
Rotational constants A, B, C (GHz): 9.74995, 2.03255, 1.68192
Dipole moment mu (Debye): 3.8693
Isotropic polarizability alpha (Bohr^3): 52.49
HOMO energy (Hartree): -0.292
LUMO energy (Hartree): -0.0764
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 651.5496
Zero-point vibrational energy (Hartree): 0.056645
Internal energy at 0 K (Hartree): -338.234966
Internal energy at 298.15 K (Hartree): -338.229774
Enthalpy at 298.15 K (Hartree): -338.22883
Free energy at 298.15 K (Hartree): -338.264057
Heat capacity at 298.15 K (cal/mol K): 18.212
Atomization energy at 0 K (kcal/mol): -1013.446487779
Atomization energy at 298.15 K (kcal/mol): -1018.1879457831
Atomization enthalpy at 298.15 K (kcal/mol): -1022.928148769
Atomization free energy at 298.15 K (kcal/mol): -953.568323981