Molecule SMILES: CC1CC(=O)C2(C)NC12
Rotational constants A, B, C (GHz): 2.68978, 1.48889, 1.09052
Dipole moment mu (Debye): 3.2159
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1164.1152
Zero-point vibrational energy (Hartree): 0.170839
Internal energy at 0 K (Hartree): -403.168772
Internal energy at 298.15 K (Hartree): -403.159938
Enthalpy at 298.15 K (Hartree): -403.158994
Free energy at 298.15 K (Hartree): -403.201937
Heat capacity at 298.15 K (cal/mol K): 33.854
Atomization energy at 0 K (kcal/mol): -1938.9557468251
Atomization energy at 298.15 K (kcal/mol): -1951.1877797621
Atomization enthalpy at 298.15 K (kcal/mol): -1962.449683785
Atomization free energy at 298.15 K (kcal/mol): -1803.518596828