Molecule SMILES: CC12C3N(CC13O)C2=O
Rotational constants A, B, C (GHz): 2.63233, 1.84064, 1.30791
Dipole moment mu (Debye): 4.4658
Isotropic polarizability alpha (Bohr^3): 68.97
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 966.4131
Zero-point vibrational energy (Hartree): 0.123017
Internal energy at 0 K (Hartree): -437.83493
Internal energy at 298.15 K (Hartree): -437.826907
Enthalpy at 298.15 K (Hartree): -437.825963
Free energy at 298.15 K (Hartree): -437.867266
Heat capacity at 298.15 K (cal/mol K): 30.45
Atomization energy at 0 K (kcal/mol): -1593.476274312
Atomization energy at 298.15 K (kcal/mol): -1602.6623785631
Atomization enthalpy at 298.15 K (kcal/mol): -1611.552298566
Atomization free energy at 298.15 K (kcal/mol): -1484.004819226