Molecule SMILES: CC12C3N1CCC2C3=O
Rotational constants A, B, C (GHz): 2.35464, 1.83846, 1.4656
Dipole moment mu (Debye): 2.8844
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 980.9339
Zero-point vibrational energy (Hartree): 0.14876
Internal energy at 0 K (Hartree): -401.941865
Internal energy at 298.15 K (Hartree): -401.93434
Enthalpy at 298.15 K (Hartree): -401.933396
Free energy at 298.15 K (Hartree): -401.973677
Heat capacity at 298.15 K (cal/mol K): 29.564
Atomization energy at 0 K (kcal/mol): -1796.912182076
Atomization energy at 298.15 K (kcal/mol): -1808.1885188061
Atomization enthalpy at 298.15 K (kcal/mol): -1818.264430819
Atomization free energy at 298.15 K (kcal/mol): -1673.996974174