Molecule SMILES: CC1C(=O)C2(C)NC12C
Rotational constants A, B, C (GHz): 1.9484, 1.82177, 1.15006
Dipole moment mu (Debye): 3.8456
Isotropic polarizability alpha (Bohr^3): 80.71
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1154.5235
Zero-point vibrational energy (Hartree): 0.168562
Internal energy at 0 K (Hartree): -403.140089
Internal energy at 298.15 K (Hartree): -403.130365
Enthalpy at 298.15 K (Hartree): -403.129421
Free energy at 298.15 K (Hartree): -403.17419
Heat capacity at 298.15 K (cal/mol K): 35.936
Atomization energy at 0 K (kcal/mol): -1920.9569061781
Atomization energy at 298.15 K (kcal/mol): -1932.630456105
Atomization enthalpy at 298.15 K (kcal/mol): -1943.892360128
Atomization free energy at 298.15 K (kcal/mol): -1786.107104605