Molecule SMILES: NC1(CCOC1=N)C#N
Rotational constants A, B, C (GHz): 2.07854, 1.66413, 1.43639
Dipole moment mu (Debye): 4.6006
Isotropic polarizability alpha (Bohr^3): 69.6
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1004.6071
Zero-point vibrational energy (Hartree): 0.12581
Internal energy at 0 K (Hartree): -434.087476
Internal energy at 298.15 K (Hartree): -434.079091
Enthalpy at 298.15 K (Hartree): -434.078147
Free energy at 298.15 K (Hartree): -434.120456
Heat capacity at 298.15 K (cal/mol K): 30.927
Atomization energy at 0 K (kcal/mol): -1591.076052387
Atomization energy at 298.15 K (kcal/mol): -1600.034370871
Atomization enthalpy at 298.15 K (kcal/mol): -1608.924290874
Atomization free energy at 298.15 K (kcal/mol): -1481.648522931