Molecule SMILES: C1CNC(=O)C(=O)C=C1
Rotational constants A, B, C (GHz): 2.42656, 1.65781, 1.12395
Dipole moment mu (Debye): 6.4111
Isotropic polarizability alpha (Bohr^3): 73.41
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0707
HOMO-LUMO gap (Hartree): 0.1643
Electronic spatial extent r2 (Bohr^2): 1070.8806
Zero-point vibrational energy (Hartree): 0.125686
Internal energy at 0 K (Hartree): -437.932864
Internal energy at 298.15 K (Hartree): -437.924945
Enthalpy at 298.15 K (Hartree): -437.924001
Free energy at 298.15 K (Hartree): -437.965716
Heat capacity at 298.15 K (cal/mol K): 29.547
Atomization energy at 0 K (kcal/mol): -1654.930740718
Atomization energy at 298.15 K (kcal/mol): -1664.182105905
Atomization enthalpy at 298.15 K (kcal/mol): -1673.072025908
Atomization free energy at 298.15 K (kcal/mol): -1545.783080276