Molecule SMILES: COC1C2OC=NC12
Rotational constants A, B, C (GHz): 3.86467, 1.95517, 1.82277
Dipole moment mu (Debye): 1.3761
Isotropic polarizability alpha (Bohr^3): 60.41
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 783.0043
Zero-point vibrational energy (Hartree): 0.119651
Internal energy at 0 K (Hartree): -399.770707
Internal energy at 298.15 K (Hartree): -399.763892
Enthalpy at 298.15 K (Hartree): -399.762948
Free energy at 298.15 K (Hartree): -399.80184
Heat capacity at 298.15 K (cal/mol K): 25.135
Atomization energy at 0 K (kcal/mol): -1457.0238147531
Atomization energy at 298.15 K (kcal/mol): -1466.078769623
Atomization enthalpy at 298.15 K (kcal/mol): -1474.37632113
Atomization free energy at 298.15 K (kcal/mol): -1355.924584745