Molecule SMILES: CC1C=C(CC1O)C#N
Rotational constants A, B, C (GHz): 3.27572, 1.07676, 0.91106
Dipole moment mu (Debye): 4.5675
Isotropic polarizability alpha (Bohr^3): 81.49
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1294.2933
Zero-point vibrational energy (Hartree): 0.147711
Internal energy at 0 K (Hartree): -401.981376
Internal energy at 298.15 K (Hartree): -401.972546
Enthalpy at 298.15 K (Hartree): -401.971601
Free energy at 298.15 K (Hartree): -402.0149
Heat capacity at 298.15 K (cal/mol K): 32.92
Atomization energy at 0 K (kcal/mol): -1821.7056901751
Atomization energy at 298.15 K (kcal/mol): -1832.1631276601
Atomization enthalpy at 298.15 K (kcal/mol): -1842.238412164
Atomization free energy at 298.15 K (kcal/mol): -1699.8647776811