Molecule SMILES: CC1(C2(CC2)C(=O)N1)C
Rotational constants A, B, C (GHz): 2.10847, 1.63739, 1.26794
Dipole moment mu (Debye): 3.847
Isotropic polarizability alpha (Bohr^3): 80.12
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0371
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1112.5879
Zero-point vibrational energy (Hartree): 0.169125
Internal energy at 0 K (Hartree): -403.170622
Internal energy at 298.15 K (Hartree): -403.161078
Enthalpy at 298.15 K (Hartree): -403.160134
Free energy at 298.15 K (Hartree): -403.205973
Heat capacity at 298.15 K (cal/mol K): 35.726
Atomization energy at 0 K (kcal/mol): -1940.116638475
Atomization energy at 298.15 K (kcal/mol): -1951.903140022
Atomization enthalpy at 298.15 K (kcal/mol): -1963.1650440451
Atomization free energy at 298.15 K (kcal/mol): -1806.051223152