Molecule SMILES: CN1C2CC1C(CO)=C2
Rotational constants A, B, C (GHz): 3.89538, 1.03139, 0.99655
Dipole moment mu (Debye): 1.5489
Isotropic polarizability alpha (Bohr^3): 81.15
HOMO energy (Hartree): -0.2092
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1289.7343
Zero-point vibrational energy (Hartree): 0.170969
Internal energy at 0 K (Hartree): -403.079246
Internal energy at 298.15 K (Hartree): -403.070774
Enthalpy at 298.15 K (Hartree): -403.06983
Free energy at 298.15 K (Hartree): -403.112259
Heat capacity at 298.15 K (cal/mol K): 33.0
Atomization energy at 0 K (kcal/mol): -1882.7773760911
Atomization energy at 298.15 K (kcal/mol): -1895.236567286
Atomization enthalpy at 298.15 K (kcal/mol): -1906.498471309
Atomization free energy at 298.15 K (kcal/mol): -1747.244844726