Molecule SMILES: c1coc2c1OC=NC2
Rotational constants A, B, C (GHz): 3.78614, 1.67283, 1.16852
Dipole moment mu (Debye): 1.433
Isotropic polarizability alpha (Bohr^3): 67.62
HOMO energy (Hartree): -0.2133
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 961.3184
Zero-point vibrational energy (Hartree): 0.104102
Internal energy at 0 K (Hartree): -436.71426
Internal energy at 298.15 K (Hartree): -436.707922
Enthalpy at 298.15 K (Hartree): -436.706978
Free energy at 298.15 K (Hartree): -436.745168
Heat capacity at 298.15 K (cal/mol K): 24.641
Atomization energy at 0 K (kcal/mol): -1518.0973831961
Atomization energy at 298.15 K (kcal/mol): -1526.563734624
Atomization enthalpy at 298.15 K (kcal/mol): -1534.267662617
Atomization free energy at 298.15 K (kcal/mol): -1421.10080703