Molecule SMILES: CC1C2(O)CNC12C#N
Rotational constants A, B, C (GHz): 2.13424, 1.44152, 1.30254
Dipole moment mu (Debye): 4.1724
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 1092.1089
Zero-point vibrational energy (Hartree): 0.135259
Internal energy at 0 K (Hartree): -417.970228
Internal energy at 298.15 K (Hartree): -417.961277
Enthalpy at 298.15 K (Hartree): -417.960333
Free energy at 298.15 K (Hartree): -418.003691
Heat capacity at 298.15 K (cal/mol K): 32.962
Atomization energy at 0 K (kcal/mol): -1666.1060484991
Atomization energy at 298.15 K (kcal/mol): -1675.598377142
Atomization enthalpy at 298.15 K (kcal/mol): -1685.08129315
Atomization free energy at 298.15 K (kcal/mol): -1550.604231923