Molecule SMILES: OC1CC2C(C1)C2C#N
Rotational constants A, B, C (GHz): 2.55767, 1.40085, 1.19419
Dipole moment mu (Debye): 5.2688
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 1094.8875
Zero-point vibrational energy (Hartree): 0.149252
Internal energy at 0 K (Hartree): -401.962274
Internal energy at 298.15 K (Hartree): -401.954197
Enthalpy at 298.15 K (Hartree): -401.953252
Free energy at 298.15 K (Hartree): -401.995004
Heat capacity at 298.15 K (cal/mol K): 31.034
Atomization energy at 0 K (kcal/mol): -1809.719013257
Atomization energy at 298.15 K (kcal/mol): -1820.6489650191
Atomization enthalpy at 298.15 K (kcal/mol): -1830.724249523
Atomization free energy at 298.15 K (kcal/mol): -1687.3798586171