Molecule SMILES: CC1C(CO)CC2CN12
Rotational constants A, B, C (GHz): 2.34957, 1.41794, 1.08976
Dipole moment mu (Debye): 1.3668
Isotropic polarizability alpha (Bohr^3): 80.69
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 1203.3038
Zero-point vibrational energy (Hartree): 0.195458
Internal energy at 0 K (Hartree): -404.325194
Internal energy at 298.15 K (Hartree): -404.316263
Enthalpy at 298.15 K (Hartree): -404.315319
Free energy at 298.15 K (Hartree): -404.358502
Heat capacity at 298.15 K (cal/mol K): 34.792
Atomization energy at 0 K (kcal/mol): -2036.7693397091
Atomization energy at 298.15 K (kcal/mol): -2050.717609761
Atomization enthalpy at 298.15 K (kcal/mol): -2063.165505794
Atomization free energy at 298.15 K (kcal/mol): -1888.050961727