Molecule SMILES: OC12CC3C1N(C2)C3=O
Rotational constants A, B, C (GHz): 3.70804, 1.53605, 1.36404
Dipole moment mu (Debye): 3.7027
Isotropic polarizability alpha (Bohr^3): 68
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 937.5058
Zero-point vibrational energy (Hartree): 0.124854
Internal energy at 0 K (Hartree): -437.848313
Internal energy at 298.15 K (Hartree): -437.841171
Enthalpy at 298.15 K (Hartree): -437.840226
Free energy at 298.15 K (Hartree): -437.879698
Heat capacity at 298.15 K (cal/mol K): 28.121
Atomization energy at 0 K (kcal/mol): -1601.8742272591
Atomization energy at 298.15 K (kcal/mol): -1611.613166939
Atomization enthalpy at 298.15 K (kcal/mol): -1620.502459433
Atomization free energy at 298.15 K (kcal/mol): -1491.806011114