Molecule SMILES: CC1C2NC(=O)C(C)C12
Rotational constants A, B, C (GHz): 2.26825, 1.62008, 1.36181
Dipole moment mu (Debye): 3.5185
Isotropic polarizability alpha (Bohr^3): 78.22
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1067.6703
Zero-point vibrational energy (Hartree): 0.172195
Internal energy at 0 K (Hartree): -403.187904
Internal energy at 298.15 K (Hartree): -403.179298
Enthalpy at 298.15 K (Hartree): -403.178354
Free energy at 298.15 K (Hartree): -403.22082
Heat capacity at 298.15 K (cal/mol K): 33.254
Atomization energy at 0 K (kcal/mol): -1950.961249013
Atomization energy at 298.15 K (kcal/mol): -1963.3363540021
Atomization enthalpy at 298.15 K (kcal/mol): -1974.598258025
Atomization free energy at 298.15 K (kcal/mol): -1815.367849275