Molecule SMILES: CCCC(CO)C#CC
Rotational constants A, B, C (GHz): 2.13619, 0.76878, 0.58635
Dipole moment mu (Debye): 1.8991
Isotropic polarizability alpha (Bohr^3): 91.99
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0527
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 1974.8758
Zero-point vibrational energy (Hartree): 0.203059
Internal energy at 0 K (Hartree): -388.27365
Internal energy at 298.15 K (Hartree): -388.261851
Enthalpy at 298.15 K (Hartree): -388.260907
Free energy at 298.15 K (Hartree): -388.312347
Heat capacity at 298.15 K (cal/mol K): 40.686
Atomization energy at 0 K (kcal/mol): -2153.029187157
Atomization energy at 298.15 K (kcal/mol): -2166.0669416501
Atomization enthalpy at 298.15 K (kcal/mol): -2179.107833688
Atomization free energy at 298.15 K (kcal/mol): -2001.315081209