Molecule SMILES: OC1(COCC=C1)C#N
Rotational constants A, B, C (GHz): 2.56288, 1.39672, 1.31066
Dipole moment mu (Debye): 4.1044
Isotropic polarizability alpha (Bohr^3): 71.08
HOMO energy (Hartree): -0.2731
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1047.0477
Zero-point vibrational energy (Hartree): 0.124184
Internal energy at 0 K (Hartree): -437.888997
Internal energy at 298.15 K (Hartree): -437.880754
Enthalpy at 298.15 K (Hartree): -437.879809
Free energy at 298.15 K (Hartree): -437.921758
Heat capacity at 298.15 K (cal/mol K): 30.844
Atomization energy at 0 K (kcal/mol): -1627.4038034151
Atomization energy at 298.15 K (kcal/mol): -1636.451855686
Atomization enthalpy at 298.15 K (kcal/mol): -1645.34114818
Atomization free energy at 298.15 K (kcal/mol): -1518.199039654