Molecule SMILES: CC1=NC(C)(CO1)C#N
Rotational constants A, B, C (GHz): 2.90108, 1.20168, 1.14294
Dipole moment mu (Debye): 4.2795
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2696
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1167.6959
Zero-point vibrational energy (Hartree): 0.13526
Internal energy at 0 K (Hartree): -418.049975
Internal energy at 298.15 K (Hartree): -418.040984
Enthalpy at 298.15 K (Hartree): -418.04004
Free energy at 298.15 K (Hartree): -418.08422
Heat capacity at 298.15 K (cal/mol K): 32.225
Atomization energy at 0 K (kcal/mol): -1716.1480087221
Atomization energy at 298.15 K (kcal/mol): -1725.615237005
Atomization enthalpy at 298.15 K (kcal/mol): -1735.098153013
Atomization free energy at 298.15 K (kcal/mol): -1601.1369041841