Molecule SMILES: CC1CC11NC=CC1=O
Rotational constants A, B, C (GHz): 2.65631, 1.5551, 1.15484
Dipole moment mu (Debye): 4.7162
Isotropic polarizability alpha (Bohr^3): 80.37
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.1865
Electronic spatial extent r2 (Bohr^2): 1097.4595
Zero-point vibrational energy (Hartree): 0.148256
Internal energy at 0 K (Hartree): -401.976649
Internal energy at 298.15 K (Hartree): -401.968451
Enthalpy at 298.15 K (Hartree): -401.967507
Free energy at 298.15 K (Hartree): -402.009204
Heat capacity at 298.15 K (cal/mol K): 31.658
Atomization energy at 0 K (kcal/mol): -1818.739455132
Atomization energy at 298.15 K (kcal/mol): -1829.5934783051
Atomization enthalpy at 298.15 K (kcal/mol): -1839.669390318
Atomization free energy at 298.15 K (kcal/mol): -1696.290486417