Molecule SMILES: C1C(CC1=O)C#CC#N
Rotational constants A, B, C (GHz): 7.1549, 0.60448, 0.59505
Dipole moment mu (Debye): 3.303
Isotropic polarizability alpha (Bohr^3): 82.86
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): -0.0479
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1749.1714
Zero-point vibrational energy (Hartree): 0.099698
Internal energy at 0 K (Hartree): -399.544004
Internal energy at 298.15 K (Hartree): -399.535656
Enthalpy at 298.15 K (Hartree): -399.534712
Free energy at 298.15 K (Hartree): -399.578193
Heat capacity at 298.15 K (cal/mol K): 29.618
Atomization energy at 0 K (kcal/mol): -1547.936063655
Atomization energy at 298.15 K (kcal/mol): -1555.1417495021
Atomization enthalpy at 298.15 K (kcal/mol): -1562.845677495
Atomization free energy at 298.15 K (kcal/mol): -1453.25436819