Molecule SMILES: CCCC1CC(O1)=NC
Rotational constants A, B, C (GHz): 3.70877, 0.74701, 0.66589
Dipole moment mu (Debye): 2.3425
Isotropic polarizability alpha (Bohr^3): 86.81
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 1785.2414
Zero-point vibrational energy (Hartree): 0.192845
Internal energy at 0 K (Hartree): -404.358578
Internal energy at 298.15 K (Hartree): -404.348285
Enthalpy at 298.15 K (Hartree): -404.347341
Free energy at 298.15 K (Hartree): -404.394888
Heat capacity at 298.15 K (cal/mol K): 36.468
Atomization energy at 0 K (kcal/mol): -2057.7181001651
Atomization energy at 298.15 K (kcal/mol): -2070.8117029591
Atomization enthalpy at 298.15 K (kcal/mol): -2083.259598992
Atomization free energy at 298.15 K (kcal/mol): -1910.8835042011