Molecule SMILES: CC12C(O)C1NCC2=O
Rotational constants A, B, C (GHz): 2.10511, 1.80815, 1.3998
Dipole moment mu (Debye): 3.9463
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1014.5791
Zero-point vibrational energy (Hartree): 0.147489
Internal energy at 0 K (Hartree): -439.084721
Internal energy at 298.15 K (Hartree): -439.076127
Enthalpy at 298.15 K (Hartree): -439.075183
Free energy at 298.15 K (Hartree): -439.117936
Heat capacity at 298.15 K (cal/mol K): 32.389
Atomization energy at 0 K (kcal/mol): -1749.879755017
Atomization energy at 298.15 K (kcal/mol): -1760.484657117
Atomization enthalpy at 298.15 K (kcal/mol): -1770.56056913
Atomization free energy at 298.15 K (kcal/mol): -1627.58891857