Molecule SMILES: C1C=C(CO1)C#N
Rotational constants A, B, C (GHz): 7.93855, 1.83398, 1.51817
Dipole moment mu (Debye): 3.2089
Isotropic polarizability alpha (Bohr^3): 59.12
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0526
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 745.8735
Zero-point vibrational energy (Hartree): 0.091134
Internal energy at 0 K (Hartree): -323.391458
Internal energy at 298.15 K (Hartree): -323.38525
Enthalpy at 298.15 K (Hartree): -323.384306
Free energy at 298.15 K (Hartree): -323.422014
Heat capacity at 298.15 K (cal/mol K): 21.385
Atomization energy at 0 K (kcal/mol): -1259.908177637
Atomization energy at 298.15 K (kcal/mol): -1266.678372238
Atomization enthalpy at 298.15 K (kcal/mol): -1273.197563239
Atomization free energy at 298.15 K (kcal/mol): -1181.200978785