Molecule SMILES: CCCC#CC(C)O
Rotational constants A, B, C (GHz): 6.24414, 0.64204, 0.61244
Dipole moment mu (Debye): 1.8286
Isotropic polarizability alpha (Bohr^3): 81.57
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0424
HOMO-LUMO gap (Hartree): 0.2899
Electronic spatial extent r2 (Bohr^2): 1891.6453
Zero-point vibrational energy (Hartree): 0.174466
Internal energy at 0 K (Hartree): -348.985492
Internal energy at 298.15 K (Hartree): -348.975108
Enthalpy at 298.15 K (Hartree): -348.974164
Free energy at 298.15 K (Hartree): -349.022366
Heat capacity at 298.15 K (cal/mol K): 35.964
Atomization energy at 0 K (kcal/mol): -1876.3981195971
Atomization energy at 298.15 K (kcal/mol): -1887.657513584
Atomization enthalpy at 298.15 K (kcal/mol): -1898.920045116
Atomization free energy at 298.15 K (kcal/mol): -1746.038144919