Molecule SMILES: O=CC1CNC1=O
Rotational constants A, B, C (GHz): 4.60155, 2.30758, 1.76874
Dipole moment mu (Debye): 3.1362
Isotropic polarizability alpha (Bohr^3): 52.3
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 685.6949
Zero-point vibrational energy (Hartree): 0.089807
Internal energy at 0 K (Hartree): -360.539435
Internal energy at 298.15 K (Hartree): -360.532833
Enthalpy at 298.15 K (Hartree): -360.531889
Free energy at 298.15 K (Hartree): -360.570504
Heat capacity at 298.15 K (cal/mol K): 22.576
Atomization energy at 0 K (kcal/mol): -1216.0892241671
Atomization energy at 298.15 K (kcal/mol): -1222.611552713
Atomization enthalpy at 298.15 K (kcal/mol): -1229.130743714
Atomization free energy at 298.15 K (kcal/mol): -1137.4479137601