Molecule SMILES: O=CC1CC(=O)C2NC12
Rotational constants A, B, C (GHz): 3.47405, 1.17652, 0.96417
Dipole moment mu (Debye): 2.7625
Isotropic polarizability alpha (Bohr^3): 69.79
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.2027
Electronic spatial extent r2 (Bohr^2): 1171.424
Zero-point vibrational energy (Hartree): 0.124412
Internal energy at 0 K (Hartree): -437.892899
Internal energy at 298.15 K (Hartree): -437.885106
Enthalpy at 298.15 K (Hartree): -437.884162
Free energy at 298.15 K (Hartree): -437.925979
Heat capacity at 298.15 K (cal/mol K): 28.871
Atomization energy at 0 K (kcal/mol): -1629.8523435331
Atomization energy at 298.15 K (kcal/mol): -1639.1827748541
Atomization enthalpy at 298.15 K (kcal/mol): -1648.072694857
Atomization free energy at 298.15 K (kcal/mol): -1520.8477551431