Molecule SMILES: CC#CC(CC#N)C=O
Rotational constants A, B, C (GHz): 2.84738, 0.82214, 0.65934
Dipole moment mu (Debye): 5.9992
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.0446
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1646.8329
Zero-point vibrational energy (Hartree): 0.120743
Internal energy at 0 K (Hartree): -400.745752
Internal energy at 298.15 K (Hartree): -400.735336
Enthalpy at 298.15 K (Hartree): -400.734391
Free energy at 298.15 K (Hartree): -400.784381
Heat capacity at 298.15 K (cal/mol K): 33.963
Atomization energy at 0 K (kcal/mol): -1674.192129473
Atomization energy at 298.15 K (kcal/mol): -1681.8772321961
Atomization enthalpy at 298.15 K (kcal/mol): -1690.76652469
Atomization free energy at 298.15 K (kcal/mol): -1568.9256121961