Molecule SMILES: CC1C2OC=NC12C#N
Rotational constants A, B, C (GHz): 2.76746, 1.53297, 1.268
Dipole moment mu (Debye): 4.6515
Isotropic polarizability alpha (Bohr^3): 69.89
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1008.6771
Zero-point vibrational energy (Hartree): 0.113268
Internal energy at 0 K (Hartree): -416.814583
Internal energy at 298.15 K (Hartree): -416.806907
Enthalpy at 298.15 K (Hartree): -416.805963
Free energy at 298.15 K (Hartree): -416.846847
Heat capacity at 298.15 K (cal/mol K): 28.444
Atomization energy at 0 K (kcal/mol): -1568.7800301081
Atomization energy at 298.15 K (kcal/mol): -1577.295327238
Atomization enthalpy at 298.15 K (kcal/mol): -1585.592251236
Atomization free energy at 298.15 K (kcal/mol): -1465.896792013