Molecule SMILES: CC1(CCC1)OC=NC
Rotational constants A, B, C (GHz): 3.81559, 0.81563, 0.78901
Dipole moment mu (Debye): 3.0246
Isotropic polarizability alpha (Bohr^3): 87.39
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1596.2961
Zero-point vibrational energy (Hartree): 0.192018
Internal energy at 0 K (Hartree): -404.341405
Internal energy at 298.15 K (Hartree): -404.331383
Enthalpy at 298.15 K (Hartree): -404.330439
Free energy at 298.15 K (Hartree): -404.376594
Heat capacity at 298.15 K (cal/mol K): 36.869
Atomization energy at 0 K (kcal/mol): -2046.941888108
Atomization energy at 298.15 K (kcal/mol): -2060.205545841
Atomization enthalpy at 298.15 K (kcal/mol): -2072.653441874
Atomization free energy at 298.15 K (kcal/mol): -1899.403854555