Molecule SMILES: CC(CC#CC#N)C=O
Rotational constants A, B, C (GHz): 5.14561, 0.6015, 0.55412
Dipole moment mu (Debye): 4.174
Isotropic polarizability alpha (Bohr^3): 84.35
HOMO energy (Hartree): -0.272
LUMO energy (Hartree): -0.0462
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1866.7357
Zero-point vibrational energy (Hartree): 0.121786
Internal energy at 0 K (Hartree): -400.753032
Internal energy at 298.15 K (Hartree): -400.743328
Enthalpy at 298.15 K (Hartree): -400.742384
Free energy at 298.15 K (Hartree): -400.788877
Heat capacity at 298.15 K (cal/mol K): 33.174
Atomization energy at 0 K (kcal/mol): -1678.7603949931
Atomization energy at 298.15 K (kcal/mol): -1686.8922841241
Atomization enthalpy at 298.15 K (kcal/mol): -1695.782204127
Atomization free energy at 298.15 K (kcal/mol): -1571.7468926601