Molecule SMILES: CCCC(CC=O)C#C
Rotational constants A, B, C (GHz): 2.71135, 0.76217, 0.62428
Dipole moment mu (Debye): 2.7548
Isotropic polarizability alpha (Bohr^3): 85.99
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1809.3319
Zero-point vibrational energy (Hartree): 0.178636
Internal energy at 0 K (Hartree): -387.073811
Internal energy at 298.15 K (Hartree): -387.062839
Enthalpy at 298.15 K (Hartree): -387.061895
Free energy at 298.15 K (Hartree): -387.111149
Heat capacity at 298.15 K (cal/mol K): 38.349
Atomization energy at 0 K (kcal/mol): -2027.97103602
Atomization energy at 298.15 K (kcal/mol): -2039.7506349681
Atomization enthalpy at 298.15 K (kcal/mol): -2051.605534996
Atomization free energy at 298.15 K (kcal/mol): -1888.7751071131