Molecule SMILES: CC12OC1CNC2C#N
Rotational constants A, B, C (GHz): 2.47405, 1.63605, 1.18219
Dipole moment mu (Debye): 5.6393
Isotropic polarizability alpha (Bohr^3): 72.25
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1061.7794
Zero-point vibrational energy (Hartree): 0.136236
Internal energy at 0 K (Hartree): -418.001718
Internal energy at 298.15 K (Hartree): -417.993496
Enthalpy at 298.15 K (Hartree): -417.992551
Free energy at 298.15 K (Hartree): -418.034467
Heat capacity at 298.15 K (cal/mol K): 30.874
Atomization energy at 0 K (kcal/mol): -1685.866306909
Atomization energy at 298.15 K (kcal/mol): -1695.8160896131
Atomization enthalpy at 298.15 K (kcal/mol): -1705.298378112
Atomization free energy at 298.15 K (kcal/mol): -1569.916448907