Molecule SMILES: CC1C2NC2C1(O)C#N
Rotational constants A, B, C (GHz): 2.51399, 1.46878, 1.3074
Dipole moment mu (Debye): 5.1667
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1047.7651
Zero-point vibrational energy (Hartree): 0.135637
Internal energy at 0 K (Hartree): -417.972489
Internal energy at 298.15 K (Hartree): -417.964103
Enthalpy at 298.15 K (Hartree): -417.963159
Free energy at 298.15 K (Hartree): -418.005212
Heat capacity at 298.15 K (cal/mol K): 31.994
Atomization energy at 0 K (kcal/mol): -1667.524846348
Atomization energy at 298.15 K (kcal/mol): -1677.3717175761
Atomization enthalpy at 298.15 K (kcal/mol): -1686.854633584
Atomization free energy at 298.15 K (kcal/mol): -1551.558673112