Molecule SMILES: CC12CC1C1(CO)NC21
Rotational constants A, B, C (GHz): 3.49629, 1.13741, 1.09601
Dipole moment mu (Debye): 2.5248
Isotropic polarizability alpha (Bohr^3): 79.39
HOMO energy (Hartree): -0.1963
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1215.3774
Zero-point vibrational energy (Hartree): 0.169957
Internal energy at 0 K (Hartree): -403.061163
Internal energy at 298.15 K (Hartree): -403.05228
Enthalpy at 298.15 K (Hartree): -403.051335
Free energy at 298.15 K (Hartree): -403.094357
Heat capacity at 298.15 K (cal/mol K): 34.358
Atomization energy at 0 K (kcal/mol): -1871.4301308441
Atomization energy at 298.15 K (kcal/mol): -1883.6314158401
Atomization enthalpy at 298.15 K (kcal/mol): -1894.892692354
Atomization free energy at 298.15 K (kcal/mol): -1736.0111786081