Molecule SMILES: N=C1OC2(CNC12)C#N
Rotational constants A, B, C (GHz): 2.82789, 1.51942, 1.15642
Dipole moment mu (Debye): 2.8054
Isotropic polarizability alpha (Bohr^3): 68.76
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1027.6965
Zero-point vibrational energy (Hartree): 0.101711
Internal energy at 0 K (Hartree): -432.832528
Internal energy at 298.15 K (Hartree): -432.825139
Enthalpy at 298.15 K (Hartree): -432.824195
Free energy at 298.15 K (Hartree): -432.864604
Heat capacity at 298.15 K (cal/mol K): 27.699
Atomization energy at 0 K (kcal/mol): -1431.436507769
Atomization energy at 298.15 K (kcal/mol): -1439.242719729
Atomization enthalpy at 298.15 K (kcal/mol): -1446.946647722
Atomization free energy at 298.15 K (kcal/mol): -1334.812671949