Molecule SMILES: NC12CC1(OC2)C#N
Rotational constants A, B, C (GHz): 3.28486, 1.89272, 1.53814
Dipole moment mu (Debye): 5.7489
Isotropic polarizability alpha (Bohr^3): 64.15
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0043
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 842.9963
Zero-point vibrational energy (Hartree): 0.107372
Internal energy at 0 K (Hartree): -378.679196
Internal energy at 298.15 K (Hartree): -378.672006
Enthalpy at 298.15 K (Hartree): -378.671062
Free energy at 298.15 K (Hartree): -378.710441
Heat capacity at 298.15 K (cal/mol K): 27.13
Atomization energy at 0 K (kcal/mol): -1387.671520073
Atomization energy at 298.15 K (kcal/mol): -1395.602606324
Atomization enthalpy at 298.15 K (kcal/mol): -1403.307161826
Atomization free energy at 298.15 K (kcal/mol): -1293.275968712