Molecule SMILES: O=C1NC2CC2C1=O
Rotational constants A, B, C (GHz): 3.34822, 2.34365, 1.54145
Dipole moment mu (Debye): 5.9242
Isotropic polarizability alpha (Bohr^3): 59.12
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0656
HOMO-LUMO gap (Hartree): 0.1723
Electronic spatial extent r2 (Bohr^2): 780.0014
Zero-point vibrational energy (Hartree): 0.096968
Internal energy at 0 K (Hartree): -398.633151
Internal energy at 298.15 K (Hartree): -398.626835
Enthalpy at 298.15 K (Hartree): -398.625891
Free energy at 298.15 K (Hartree): -398.663645
Heat capacity at 298.15 K (cal/mol K): 24.126
Atomization energy at 0 K (kcal/mol): -1371.048806663
Atomization energy at 298.15 K (kcal/mol): -1378.639783036
Atomization enthalpy at 298.15 K (kcal/mol): -1385.751342533
Atomization free energy at 298.15 K (kcal/mol): -1282.919560176