Molecule SMILES: O=CC1CNC(=O)C=C1
Rotational constants A, B, C (GHz): 4.41494, 1.03078, 0.87298
Dipole moment mu (Debye): 2.7524
Isotropic polarizability alpha (Bohr^3): 72.46
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.051
HOMO-LUMO gap (Hartree): 0.1966
Electronic spatial extent r2 (Bohr^2): 1254.5836
Zero-point vibrational energy (Hartree): 0.125159
Internal energy at 0 K (Hartree): -437.936723
Internal energy at 298.15 K (Hartree): -437.928769
Enthalpy at 298.15 K (Hartree): -437.927824
Free energy at 298.15 K (Hartree): -437.969716
Heat capacity at 298.15 K (cal/mol K): 29.343
Atomization energy at 0 K (kcal/mol): -1657.352297949
Atomization energy at 298.15 K (kcal/mol): -1666.581700321
Atomization enthalpy at 298.15 K (kcal/mol): -1675.470992815
Atomization free energy at 298.15 K (kcal/mol): -1548.293116276