Molecule SMILES: CCC(C)C#CC=O
Rotational constants A, B, C (GHz): 5.02713, 0.77308, 0.71664
Dipole moment mu (Debye): 3.9045
Isotropic polarizability alpha (Bohr^3): 80.82
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.0566
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1589.0334
Zero-point vibrational energy (Hartree): 0.150999
Internal energy at 0 K (Hartree): -347.793323
Internal energy at 298.15 K (Hartree): -347.783443
Enthalpy at 298.15 K (Hartree): -347.782499
Free energy at 298.15 K (Hartree): -347.829891
Heat capacity at 298.15 K (cal/mol K): 33.224
Atomization energy at 0 K (kcal/mol): -1756.15296249
Atomization energy at 298.15 K (kcal/mol): -1765.951515525
Atomization enthalpy at 298.15 K (kcal/mol): -1776.028055047
Atomization free energy at 298.15 K (kcal/mol): -1638.97193183