Molecule SMILES: COCC1=COC(=N)O1
Rotational constants A, B, C (GHz): 6.39596, 0.80691, 0.72304
Dipole moment mu (Debye): 3.9354
Isotropic polarizability alpha (Bohr^3): 69.32
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 1516.4024
Zero-point vibrational energy (Hartree): 0.123194
Internal energy at 0 K (Hartree): -475.022753
Internal energy at 298.15 K (Hartree): -475.014108
Enthalpy at 298.15 K (Hartree): -475.013164
Free energy at 298.15 K (Hartree): -475.057156
Heat capacity at 298.15 K (cal/mol K): 30.316
Atomization energy at 0 K (kcal/mol): -1574.6610444561
Atomization energy at 298.15 K (kcal/mol): -1583.4562106
Atomization enthalpy at 298.15 K (kcal/mol): -1592.346130603
Atomization free energy at 298.15 K (kcal/mol): -1466.230626801