Molecule SMILES: C1C2OC2C11CN=CO1
Rotational constants A, B, C (GHz): 4.12989, 1.36127, 1.24786
Dipole moment mu (Debye): 2.1907
Isotropic polarizability alpha (Bohr^3): 67.7
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 1000.4975
Zero-point vibrational energy (Hartree): 0.1252
Internal energy at 0 K (Hartree): -437.853593
Internal energy at 298.15 K (Hartree): -437.846637
Enthalpy at 298.15 K (Hartree): -437.845693
Free energy at 298.15 K (Hartree): -437.885356
Heat capacity at 298.15 K (cal/mol K): 26.857
Atomization energy at 0 K (kcal/mol): -1605.1874747791
Atomization energy at 298.15 K (kcal/mol): -1615.043131133
Atomization enthalpy at 298.15 K (kcal/mol): -1623.933051136
Atomization free energy at 298.15 K (kcal/mol): -1495.3564570361