Molecule SMILES: CC12NCC1(O)CC2=O
Rotational constants A, B, C (GHz): 2.24879, 1.59934, 1.46172
Dipole moment mu (Debye): 3.0281
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.196
Electronic spatial extent r2 (Bohr^2): 1017.4471
Zero-point vibrational energy (Hartree): 0.145592
Internal energy at 0 K (Hartree): -439.065382
Internal energy at 298.15 K (Hartree): -439.056424
Enthalpy at 298.15 K (Hartree): -439.05548
Free energy at 298.15 K (Hartree): -439.098741
Heat capacity at 298.15 K (cal/mol K): 33.623
Atomization energy at 0 K (kcal/mol): -1737.744358466
Atomization energy at 298.15 K (kcal/mol): -1748.12084729
Atomization enthalpy at 298.15 K (kcal/mol): -1758.196759303
Atomization free energy at 298.15 K (kcal/mol): -1615.543883315