Molecule SMILES: OC1C=CCOC1C#N
Rotational constants A, B, C (GHz): 2.90906, 1.43206, 1.0834
Dipole moment mu (Debye): 5.5627
Isotropic polarizability alpha (Bohr^3): 70.73
HOMO energy (Hartree): -0.2679
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1089.8676
Zero-point vibrational energy (Hartree): 0.124824
Internal energy at 0 K (Hartree): -437.888778
Internal energy at 298.15 K (Hartree): -437.880726
Enthalpy at 298.15 K (Hartree): -437.879781
Free energy at 298.15 K (Hartree): -437.921435
Heat capacity at 298.15 K (cal/mol K): 30.119
Atomization energy at 0 K (kcal/mol): -1627.2663789441
Atomization energy at 298.15 K (kcal/mol): -1636.434285434
Atomization enthalpy at 298.15 K (kcal/mol): -1645.323577928
Atomization free energy at 298.15 K (kcal/mol): -1517.996354247