Molecule SMILES: NC1C2(N)COC12C#N
Rotational constants A, B, C (GHz): 2.19403, 1.4685, 1.31931
Dipole moment mu (Debye): 4.8258
Isotropic polarizability alpha (Bohr^3): 72.35
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1059.8541
Zero-point vibrational energy (Hartree): 0.12473
Internal energy at 0 K (Hartree): -434.015593
Internal energy at 298.15 K (Hartree): -434.007009
Enthalpy at 298.15 K (Hartree): -434.006065
Free energy at 298.15 K (Hartree): -434.048496
Heat capacity at 298.15 K (cal/mol K): 32.273
Atomization energy at 0 K (kcal/mol): -1545.96882294
Atomization energy at 298.15 K (kcal/mol): -1554.802267133
Atomization enthalpy at 298.15 K (kcal/mol): -1563.692187136
Atomization free energy at 298.15 K (kcal/mol): -1436.492975291