Molecule SMILES: CC1=CC(=O)C2(C)CN12
Rotational constants A, B, C (GHz): 2.71337, 1.57108, 1.14659
Dipole moment mu (Debye): 3.3257
Isotropic polarizability alpha (Bohr^3): 79.95
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0443
HOMO-LUMO gap (Hartree): 0.191
Electronic spatial extent r2 (Bohr^2): 1104.7272
Zero-point vibrational energy (Hartree): 0.146955
Internal energy at 0 K (Hartree): -401.971824
Internal energy at 298.15 K (Hartree): -401.963281
Enthalpy at 298.15 K (Hartree): -401.962336
Free energy at 298.15 K (Hartree): -402.004713
Heat capacity at 298.15 K (cal/mol K): 32.145
Atomization energy at 0 K (kcal/mol): -1815.7117242071
Atomization energy at 298.15 K (kcal/mol): -1826.349256775
Atomization enthalpy at 298.15 K (kcal/mol): -1836.424541279
Atomization free energy at 298.15 K (kcal/mol): -1693.472343498