Molecule SMILES: O=CC1CNC(=O)CN1
Rotational constants A, B, C (GHz): 4.30316, 1.01129, 0.84667
Dipole moment mu (Debye): 1.5246
Isotropic polarizability alpha (Bohr^3): 69.35
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): -0.0431
HOMO-LUMO gap (Hartree): 0.1871
Electronic spatial extent r2 (Bohr^2): 1288.933
Zero-point vibrational energy (Hartree): 0.137427
Internal energy at 0 K (Hartree): -455.180216
Internal energy at 298.15 K (Hartree): -455.171858
Enthalpy at 298.15 K (Hartree): -455.170914
Free energy at 298.15 K (Hartree): -455.213825
Heat capacity at 298.15 K (cal/mol K): 30.454
Atomization energy at 0 K (kcal/mol): -1661.199555628
Atomization energy at 298.15 K (kcal/mol): -1671.0633695991
Atomization enthalpy at 298.15 K (kcal/mol): -1680.546285607
Atomization free energy at 298.15 K (kcal/mol): -1545.533331694