Molecule SMILES: CC12OCC1NCC2=O
Rotational constants A, B, C (GHz): 2.17583, 1.96738, 1.38874
Dipole moment mu (Debye): 3.2162
Isotropic polarizability alpha (Bohr^3): 70.88
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.1866
Electronic spatial extent r2 (Bohr^2): 991.1196
Zero-point vibrational energy (Hartree): 0.148086
Internal energy at 0 K (Hartree): -439.081848
Internal energy at 298.15 K (Hartree): -439.073724
Enthalpy at 298.15 K (Hartree): -439.072779
Free energy at 298.15 K (Hartree): -439.114471
Heat capacity at 298.15 K (cal/mol K): 30.879
Atomization energy at 0 K (kcal/mol): -1748.07692166
Atomization energy at 298.15 K (kcal/mol): -1758.9767529901
Atomization enthalpy at 298.15 K (kcal/mol): -1769.052037494
Atomization free energy at 298.15 K (kcal/mol): -1625.4145998851