Molecule SMILES: OC1CNC=C1C=O
Rotational constants A, B, C (GHz): 3.6246, 1.84889, 1.2841
Dipole moment mu (Debye): 5.1878
Isotropic polarizability alpha (Bohr^3): 68.47
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.1781
Electronic spatial extent r2 (Bohr^2): 902.4347
Zero-point vibrational energy (Hartree): 0.120038
Internal energy at 0 K (Hartree): -399.821603
Internal energy at 298.15 K (Hartree): -399.814226
Enthalpy at 298.15 K (Hartree): -399.813281
Free energy at 298.15 K (Hartree): -399.853482
Heat capacity at 298.15 K (cal/mol K): 27.09
Atomization energy at 0 K (kcal/mol): -1488.961512817
Atomization energy at 298.15 K (kcal/mol): -1497.6638076291
Atomization enthalpy at 298.15 K (kcal/mol): -1505.960731627
Atomization free energy at 298.15 K (kcal/mol): -1388.330404523