Molecule SMILES: CC12OC(=N)C1C2C#N
Rotational constants A, B, C (GHz): 2.07804, 1.7969, 1.1841
Dipole moment mu (Debye): 5.3466
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.2787
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1054.2991
Zero-point vibrational energy (Hartree): 0.111865
Internal energy at 0 K (Hartree): -416.795421
Internal energy at 298.15 K (Hartree): -416.787372
Enthalpy at 298.15 K (Hartree): -416.786428
Free energy at 298.15 K (Hartree): -416.828108
Heat capacity at 298.15 K (cal/mol K): 29.86
Atomization energy at 0 K (kcal/mol): -1556.75570265
Atomization energy at 298.15 K (kcal/mol): -1565.036938923
Atomization enthalpy at 298.15 K (kcal/mol): -1573.333862921
Atomization free energy at 298.15 K (kcal/mol): -1454.137900862