Molecule SMILES: CC1C(C2CN12)C(C)=O
Rotational constants A, B, C (GHz): 2.69075, 1.3263, 1.01144
Dipole moment mu (Debye): 3.5476
Isotropic polarizability alpha (Bohr^3): 79.45
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1231.9928
Zero-point vibrational energy (Hartree): 0.169255
Internal energy at 0 K (Hartree): -403.124242
Internal energy at 298.15 K (Hartree): -403.114967
Enthalpy at 298.15 K (Hartree): -403.114023
Free energy at 298.15 K (Hartree): -403.158787
Heat capacity at 298.15 K (cal/mol K): 34.145
Atomization energy at 0 K (kcal/mol): -1911.012771055
Atomization energy at 298.15 K (kcal/mol): -1922.968072523
Atomization enthalpy at 298.15 K (kcal/mol): -1934.229976546
Atomization free energy at 298.15 K (kcal/mol): -1776.4415834781