Molecule SMILES: O=CC1CC1C#CC#N
Rotational constants A, B, C (GHz): 3.12837, 0.78316, 0.65665
Dipole moment mu (Debye): 5.3586
Isotropic polarizability alpha (Bohr^3): 83.81
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): -0.0554
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1596.045
Zero-point vibrational energy (Hartree): 0.099725
Internal energy at 0 K (Hartree): -399.532468
Internal energy at 298.15 K (Hartree): -399.523897
Enthalpy at 298.15 K (Hartree): -399.522953
Free energy at 298.15 K (Hartree): -399.566817
Heat capacity at 298.15 K (cal/mol K): 29.999
Atomization energy at 0 K (kcal/mol): -1540.6971198311
Atomization energy at 298.15 K (kcal/mol): -1547.7628711711
Atomization enthalpy at 298.15 K (kcal/mol): -1555.466799164
Atomization free energy at 298.15 K (kcal/mol): -1446.1158258061