Molecule SMILES: CCCC(CO)C#C
Rotational constants A, B, C (GHz): 3.14054, 1.07028, 0.83462
Dipole moment mu (Debye): 1.5397
Isotropic polarizability alpha (Bohr^3): 77.61
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0464
HOMO-LUMO gap (Hartree): 0.3047
Electronic spatial extent r2 (Bohr^2): 1398.3117
Zero-point vibrational energy (Hartree): 0.174668
Internal energy at 0 K (Hartree): -348.97391
Internal energy at 298.15 K (Hartree): -348.963939
Enthalpy at 298.15 K (Hartree): -348.962995
Free energy at 298.15 K (Hartree): -349.009054
Heat capacity at 298.15 K (cal/mol K): 35.661
Atomization energy at 0 K (kcal/mol): -1869.130310359
Atomization energy at 298.15 K (kcal/mol): -1880.648865563
Atomization enthalpy at 298.15 K (kcal/mol): -1891.911397095
Atomization free energy at 298.15 K (kcal/mol): -1737.6847451111