Molecule SMILES: COCC1NC1C=O
Rotational constants A, B, C (GHz): 4.97007, 1.00677, 0.93143
Dipole moment mu (Debye): 2.7698
Isotropic polarizability alpha (Bohr^3): 66.74
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1242.788
Zero-point vibrational energy (Hartree): 0.140465
Internal energy at 0 K (Hartree): -400.961811
Internal energy at 298.15 K (Hartree): -400.953053
Enthalpy at 298.15 K (Hartree): -400.952109
Free energy at 298.15 K (Hartree): -400.996106
Heat capacity at 298.15 K (cal/mol K): 30.176
Atomization energy at 0 K (kcal/mol): -1576.600674775
Atomization energy at 298.15 K (kcal/mol): -1586.213485146
Atomization enthalpy at 298.15 K (kcal/mol): -1595.697028663
Atomization free energy at 298.15 K (kcal/mol): -1464.114666453