Molecule SMILES: OC1CNC2=C1C=CO2
Rotational constants A, B, C (GHz): 3.06863, 1.58973, 1.12931
Dipole moment mu (Debye): 1.2579
Isotropic polarizability alpha (Bohr^3): 71.15
HOMO energy (Hartree): -0.1909
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1037.7646
Zero-point vibrational energy (Hartree): 0.126792
Internal energy at 0 K (Hartree): -437.894912
Internal energy at 298.15 K (Hartree): -437.887555
Enthalpy at 298.15 K (Hartree): -437.886611
Free energy at 298.15 K (Hartree): -437.927035
Heat capacity at 298.15 K (cal/mol K): 28.489
Atomization energy at 0 K (kcal/mol): -1631.11551915
Atomization energy at 298.15 K (kcal/mol): -1640.719544395
Atomization enthalpy at 298.15 K (kcal/mol): -1649.609464398
Atomization free energy at 298.15 K (kcal/mol): -1521.510404647