Molecule SMILES: CC1CC1(C)CNC=O
Rotational constants A, B, C (GHz): 3.82997, 0.79458, 0.76061
Dipole moment mu (Debye): 3.6924
Isotropic polarizability alpha (Bohr^3): 84.66
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 1594.9847
Zero-point vibrational energy (Hartree): 0.19288
Internal energy at 0 K (Hartree): -404.371686
Internal energy at 298.15 K (Hartree): -404.361251
Enthalpy at 298.15 K (Hartree): -404.360307
Free energy at 298.15 K (Hartree): -404.407892
Heat capacity at 298.15 K (cal/mol K): 37.783
Atomization energy at 0 K (kcal/mol): -2065.9434881371
Atomization energy at 298.15 K (kcal/mol): -2078.9479846531
Atomization enthalpy at 298.15 K (kcal/mol): -2091.395880686
Atomization free energy at 298.15 K (kcal/mol): -1919.0436312371