Molecule SMILES: CC12C3CC3N1CC2=O
Rotational constants A, B, C (GHz): 2.46301, 1.78192, 1.51296
Dipole moment mu (Debye): 2.1229
Isotropic polarizability alpha (Bohr^3): 75.24
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 967.0441
Zero-point vibrational energy (Hartree): 0.146915
Internal energy at 0 K (Hartree): -401.89703
Internal energy at 298.15 K (Hartree): -401.889249
Enthalpy at 298.15 K (Hartree): -401.888305
Free energy at 298.15 K (Hartree): -401.928996
Heat capacity at 298.15 K (cal/mol K): 30.705
Atomization energy at 0 K (kcal/mol): -1768.777816061
Atomization energy at 298.15 K (kcal/mol): -1779.8935104871
Atomization enthalpy at 298.15 K (kcal/mol): -1789.9694225
Atomization free energy at 298.15 K (kcal/mol): -1645.959244545