Molecule SMILES: OC1COC1CNC=O
Rotational constants A, B, C (GHz): 3.59488, 0.86665, 0.74593
Dipole moment mu (Debye): 4.7895
Isotropic polarizability alpha (Bohr^3): 70.45
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1488.6831
Zero-point vibrational energy (Hartree): 0.146971
Internal energy at 0 K (Hartree): -476.217994
Internal energy at 298.15 K (Hartree): -476.208558
Enthalpy at 298.15 K (Hartree): -476.207614
Free energy at 298.15 K (Hartree): -476.253892
Heat capacity at 298.15 K (cal/mol K): 32.803
Atomization energy at 0 K (kcal/mol): -1696.8339092111
Atomization energy at 298.15 K (kcal/mol): -1706.909821224
Atomization enthalpy at 298.15 K (kcal/mol): -1716.985733237
Atomization free energy at 298.15 K (kcal/mol): -1575.970655739