Molecule SMILES: OC1C2C3OC3C12C#N
Rotational constants A, B, C (GHz): 2.89361, 1.52179, 1.22668
Dipole moment mu (Debye): 4.0144
Isotropic polarizability alpha (Bohr^3): 66.75
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): -0.009
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 990.5243
Zero-point vibrational energy (Hartree): 0.100583
Internal energy at 0 K (Hartree): -436.608992
Internal energy at 298.15 K (Hartree): -436.601868
Enthalpy at 298.15 K (Hartree): -436.600924
Free energy at 298.15 K (Hartree): -436.640481
Heat capacity at 298.15 K (cal/mol K): 27.851
Atomization energy at 0 K (kcal/mol): -1452.0407657841
Atomization energy at 298.15 K (kcal/mol): -1460.0138951381
Atomization enthalpy at 298.15 K (kcal/mol): -1467.717823131
Atomization free energy at 298.15 K (kcal/mol): -1355.4087723471