Molecule SMILES: COC1C(CO)OC1=N
Rotational constants A, B, C (GHz): 2.45578, 1.24231, 0.90951
Dipole moment mu (Debye): 1.1154
Isotropic polarizability alpha (Bohr^3): 70.14
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1290.8186
Zero-point vibrational energy (Hartree): 0.146353
Internal energy at 0 K (Hartree): -476.19806
Internal energy at 298.15 K (Hartree): -476.188659
Enthalpy at 298.15 K (Hartree): -476.187715
Free energy at 298.15 K (Hartree): -476.232888
Heat capacity at 298.15 K (cal/mol K): 33.33
Atomization energy at 0 K (kcal/mol): -1684.3251448051
Atomization energy at 298.15 K (kcal/mol): -1694.423019633
Atomization enthalpy at 298.15 K (kcal/mol): -1704.4989316461
Atomization free energy at 298.15 K (kcal/mol): -1562.7904567031