Molecule SMILES: O=C1CCC1C#CC#N
Rotational constants A, B, C (GHz): 4.22894, 0.7491, 0.66703
Dipole moment mu (Debye): 6.265
Isotropic polarizability alpha (Bohr^3): 83.8
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.0539
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1587.6098
Zero-point vibrational energy (Hartree): 0.099994
Internal energy at 0 K (Hartree): -399.543099
Internal energy at 298.15 K (Hartree): -399.534734
Enthalpy at 298.15 K (Hartree): -399.53379
Free energy at 298.15 K (Hartree): -399.577282
Heat capacity at 298.15 K (cal/mol K): 29.478
Atomization energy at 0 K (kcal/mol): -1547.3681680101
Atomization energy at 298.15 K (kcal/mol): -1554.5631862041
Atomization enthalpy at 298.15 K (kcal/mol): -1562.267114197
Atomization free energy at 298.15 K (kcal/mol): -1452.6827074911