Molecule SMILES: COC1OC(C=C1)C#N
Rotational constants A, B, C (GHz): 4.0087, 1.02623, 0.87501
Dipole moment mu (Debye): 3.7587
Isotropic polarizability alpha (Bohr^3): 71.68
HOMO energy (Hartree): -0.2832
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1294.2938
Zero-point vibrational energy (Hartree): 0.123661
Internal energy at 0 K (Hartree): -437.886971
Internal energy at 298.15 K (Hartree): -437.87847
Enthalpy at 298.15 K (Hartree): -437.877526
Free energy at 298.15 K (Hartree): -437.920894
Heat capacity at 298.15 K (cal/mol K): 30.178
Atomization energy at 0 K (kcal/mol): -1626.1324701811
Atomization energy at 298.15 K (kcal/mol): -1635.01862513
Atomization enthalpy at 298.15 K (kcal/mol): -1643.908545133
Atomization free energy at 298.15 K (kcal/mol): -1517.656871878