Molecule SMILES: CC12C3N1CC2(O)C3=O
Rotational constants A, B, C (GHz): 2.35039, 1.7225, 1.58039
Dipole moment mu (Debye): 1.7557
Isotropic polarizability alpha (Bohr^3): 69.38
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 946.9399
Zero-point vibrational energy (Hartree): 0.123362
Internal energy at 0 K (Hartree): -437.840352
Internal energy at 298.15 K (Hartree): -437.832477
Enthalpy at 298.15 K (Hartree): -437.831533
Free energy at 298.15 K (Hartree): -437.872466
Heat capacity at 298.15 K (cal/mol K): 30.126
Atomization energy at 0 K (kcal/mol): -1596.87862811
Atomization energy at 298.15 K (kcal/mol): -1606.157603693
Atomization enthalpy at 298.15 K (kcal/mol): -1615.047523696
Atomization free energy at 298.15 K (kcal/mol): -1487.267866026