Molecule SMILES: O=CC1CNC=C1C=O
Rotational constants A, B, C (GHz): 2.07249, 1.66005, 1.01537
Dipole moment mu (Debye): 5.26
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.1749
Electronic spatial extent r2 (Bohr^2): 1135.5767
Zero-point vibrational energy (Hartree): 0.124302
Internal energy at 0 K (Hartree): -437.919499
Internal energy at 298.15 K (Hartree): -437.911057
Enthalpy at 298.15 K (Hartree): -437.910112
Free energy at 298.15 K (Hartree): -437.953386
Heat capacity at 298.15 K (cal/mol K): 29.96
Atomization energy at 0 K (kcal/mol): -1646.544082933
Atomization energy at 298.15 K (kcal/mol): -1655.467260913
Atomization enthalpy at 298.15 K (kcal/mol): -1664.356553407
Atomization free energy at 298.15 K (kcal/mol): -1538.0458943061