Molecule SMILES: CC12C3N1CC2(C)C3=O
Rotational constants A, B, C (GHz): 2.26721, 1.72453, 1.53192
Dipole moment mu (Debye): 2.7665
Isotropic polarizability alpha (Bohr^3): 76.11
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 996.8671
Zero-point vibrational energy (Hartree): 0.146501
Internal energy at 0 K (Hartree): -401.913476
Internal energy at 298.15 K (Hartree): -401.905081
Enthalpy at 298.15 K (Hartree): -401.904137
Free energy at 298.15 K (Hartree): -401.946161
Heat capacity at 298.15 K (cal/mol K): 31.763
Atomization energy at 0 K (kcal/mol): -1779.097829075
Atomization energy at 298.15 K (kcal/mol): -1789.8282329751
Atomization enthalpy at 298.15 K (kcal/mol): -1799.904144988
Atomization free energy at 298.15 K (kcal/mol): -1656.7304365301