Molecule SMILES: O=C1C2CC2C1CC#N
Rotational constants A, B, C (GHz): 3.22411, 1.18849, 0.95485
Dipole moment mu (Debye): 6.5671
Isotropic polarizability alpha (Bohr^3): 73.41
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1199.0216
Zero-point vibrational energy (Hartree): 0.124253
Internal energy at 0 K (Hartree): -400.750134
Internal energy at 298.15 K (Hartree): -400.74208
Enthalpy at 298.15 K (Hartree): -400.741136
Free energy at 298.15 K (Hartree): -400.783603
Heat capacity at 298.15 K (cal/mol K): 29.531
Atomization energy at 0 K (kcal/mol): -1676.9418739111
Atomization energy at 298.15 K (kcal/mol): -1686.109152892
Atomization enthalpy at 298.15 K (kcal/mol): -1694.999072895
Atomization free energy at 298.15 K (kcal/mol): -1568.4374101941