Molecule SMILES: CC1CC2(CO)NC12C
Rotational constants A, B, C (GHz): 2.87775, 1.23325, 1.02863
Dipole moment mu (Debye): 1.0283
Isotropic polarizability alpha (Bohr^3): 82.8
HOMO energy (Hartree): -0.2146
LUMO energy (Hartree): 0.0559
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 1266.5637
Zero-point vibrational energy (Hartree): 0.193245
Internal energy at 0 K (Hartree): -404.31205
Internal energy at 298.15 K (Hartree): -404.302169
Enthalpy at 298.15 K (Hartree): -404.301225
Free energy at 298.15 K (Hartree): -404.346278
Heat capacity at 298.15 K (cal/mol K): 37.326
Atomization energy at 0 K (kcal/mol): -2028.5213614131
Atomization energy at 298.15 K (kcal/mol): -2041.8734979151
Atomization enthalpy at 298.15 K (kcal/mol): -2054.321393948
Atomization free energy at 298.15 K (kcal/mol): -1880.380291711