Molecule SMILES: CC1CC2(C1)CC(=O)N2
Rotational constants A, B, C (GHz): 5.5705, 0.84948, 0.84329
Dipole moment mu (Debye): 4.0205
Isotropic polarizability alpha (Bohr^3): 80.78
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.039
HOMO-LUMO gap (Hartree): 0.2847
Electronic spatial extent r2 (Bohr^2): 1433.3001
Zero-point vibrational energy (Hartree): 0.170711
Internal energy at 0 K (Hartree): -403.171373
Internal energy at 298.15 K (Hartree): -403.16266
Enthalpy at 298.15 K (Hartree): -403.161716
Free energy at 298.15 K (Hartree): -403.204988
Heat capacity at 298.15 K (cal/mol K): 33.541
Atomization energy at 0 K (kcal/mol): -1940.5878977341
Atomization energy at 298.15 K (kcal/mol): -1952.8958592601
Atomization enthalpy at 298.15 K (kcal/mol): -1964.157763283
Atomization free energy at 298.15 K (kcal/mol): -1805.4331267871