Molecule SMILES: CC1C2NC(=O)CC12O
Rotational constants A, B, C (GHz): 2.44826, 1.49842, 1.23143
Dipole moment mu (Debye): 3.5986
Isotropic polarizability alpha (Bohr^3): 71.77
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1076.438
Zero-point vibrational energy (Hartree): 0.147618
Internal energy at 0 K (Hartree): -439.114603
Internal energy at 298.15 K (Hartree): -439.10609
Enthalpy at 298.15 K (Hartree): -439.105145
Free energy at 298.15 K (Hartree): -439.147431
Heat capacity at 298.15 K (cal/mol K): 32.828
Atomization energy at 0 K (kcal/mol): -1768.630978955
Atomization energy at 298.15 K (kcal/mol): -1779.286709284
Atomization enthalpy at 298.15 K (kcal/mol): -1789.361993788
Atomization free energy at 298.15 K (kcal/mol): -1646.097296525