Molecule SMILES: OC1=C(OC=N)OC=C1
Rotational constants A, B, C (GHz): 3.2681, 1.184, 0.90264
Dipole moment mu (Debye): 2.3899
Isotropic polarizability alpha (Bohr^3): 67.13
HOMO energy (Hartree): -0.212
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1216.747
Zero-point vibrational energy (Hartree): 0.100394
Internal energy at 0 K (Hartree): -473.828753
Internal energy at 298.15 K (Hartree): -473.820667
Enthalpy at 298.15 K (Hartree): -473.819723
Free energy at 298.15 K (Hartree): -473.862388
Heat capacity at 298.15 K (cal/mol K): 29.099
Atomization energy at 0 K (kcal/mol): -1453.2669183701
Atomization energy at 298.15 K (kcal/mol): -1460.635756557
Atomization enthalpy at 298.15 K (kcal/mol): -1468.3396845501
Atomization free energy at 298.15 K (kcal/mol): -1357.725535575