Molecule SMILES: N=C1COC(CC#N)O1
Rotational constants A, B, C (GHz): 3.3736, 1.10204, 0.89368
Dipole moment mu (Debye): 3.2241
Isotropic polarizability alpha (Bohr^3): 67.05
HOMO energy (Hartree): -0.2871
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2905
Electronic spatial extent r2 (Bohr^2): 1242.0663
Zero-point vibrational energy (Hartree): 0.112906
Internal energy at 0 K (Hartree): -453.970391
Internal energy at 298.15 K (Hartree): -453.962197
Enthalpy at 298.15 K (Hartree): -453.961253
Free energy at 298.15 K (Hartree): -454.004642
Heat capacity at 298.15 K (cal/mol K): 28.767
Atomization energy at 0 K (kcal/mol): -1529.8750996171
Atomization energy at 298.15 K (kcal/mol): -1538.064719576
Atomization enthalpy at 298.15 K (kcal/mol): -1546.361643574
Atomization free energy at 298.15 K (kcal/mol): -1427.982698233