Molecule SMILES: CC1OC2C(NC12)C#N
Rotational constants A, B, C (GHz): 4.67266, 1.06267, 0.98161
Dipole moment mu (Debye): 3.2482
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 1207.3144
Zero-point vibrational energy (Hartree): 0.136362
Internal energy at 0 K (Hartree): -417.972262
Internal energy at 298.15 K (Hartree): -417.964167
Enthalpy at 298.15 K (Hartree): -417.963223
Free energy at 298.15 K (Hartree): -418.005171
Heat capacity at 298.15 K (cal/mol K): 30.229
Atomization energy at 0 K (kcal/mol): -1667.382401805
Atomization energy at 298.15 K (kcal/mol): -1677.411878152
Atomization enthalpy at 298.15 K (kcal/mol): -1686.8947941601
Atomization free energy at 298.15 K (kcal/mol): -1551.5329452431