Molecule SMILES: CN=c1oc(no1)CO
Rotational constants A, B, C (GHz): 6.57402, 0.8661, 0.77344
Dipole moment mu (Debye): 1.0395
Isotropic polarizability alpha (Bohr^3): 66.7
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 1421.3098
Zero-point vibrational energy (Hartree): 0.110702
Internal energy at 0 K (Hartree): -491.055521
Internal energy at 298.15 K (Hartree): -491.046491
Enthalpy at 298.15 K (Hartree): -491.045547
Free energy at 298.15 K (Hartree): -491.090726
Heat capacity at 298.15 K (cal/mol K): 30.539
Atomization energy at 0 K (kcal/mol): -1446.619088024
Atomization energy at 298.15 K (kcal/mol): -1454.2834829501
Atomization enthalpy at 298.15 K (kcal/mol): -1462.580406948
Atomization free energy at 298.15 K (kcal/mol): -1345.069306554