Molecule SMILES: C1C=C(COCO1)C#N
Rotational constants A, B, C (GHz): 3.43971, 1.17717, 0.9084
Dipole moment mu (Debye): 3.7415
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.2722
LUMO energy (Hartree): -0.0511
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1215.3936
Zero-point vibrational energy (Hartree): 0.125541
Internal energy at 0 K (Hartree): -437.889342
Internal energy at 298.15 K (Hartree): -437.8814
Enthalpy at 298.15 K (Hartree): -437.880456
Free energy at 298.15 K (Hartree): -437.922477
Heat capacity at 298.15 K (cal/mol K): 28.933
Atomization energy at 0 K (kcal/mol): -1627.62029402
Atomization energy at 298.15 K (kcal/mol): -1636.8572265
Atomization enthalpy at 298.15 K (kcal/mol): -1645.747146503
Atomization free energy at 298.15 K (kcal/mol): -1518.650218625