Molecule SMILES: CC1CC(N)=CC(=N)O1
Rotational constants A, B, C (GHz): 1.96154, 1.69425, 0.93693
Dipole moment mu (Debye): 5.0105
Isotropic polarizability alpha (Bohr^3): 84.08
HOMO energy (Hartree): -0.2045
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2023
Electronic spatial extent r2 (Bohr^2): 1247.7916
Zero-point vibrational energy (Hartree): 0.160549
Internal energy at 0 K (Hartree): -419.246586
Internal energy at 298.15 K (Hartree): -419.237873
Enthalpy at 298.15 K (Hartree): -419.236929
Free energy at 298.15 K (Hartree): -419.279603
Heat capacity at 298.15 K (cal/mol K): 33.861
Atomization energy at 0 K (kcal/mol): -1839.180560807
Atomization energy at 298.15 K (kcal/mol): -1850.59934208
Atomization enthalpy at 298.15 K (kcal/mol): -1861.268250098
Atomization free energy at 298.15 K (kcal/mol): -1710.0279134451