Molecule SMILES: COCC(C)C(C)C#C
Rotational constants A, B, C (GHz): 3.33281, 0.80222, 0.67824
Dipole moment mu (Debye): 1.4273
Isotropic polarizability alpha (Bohr^3): 89.27
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.055
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 1711.3169
Zero-point vibrational energy (Hartree): 0.201899
Internal energy at 0 K (Hartree): -388.251908
Internal energy at 298.15 K (Hartree): -388.240458
Enthalpy at 298.15 K (Hartree): -388.239513
Free energy at 298.15 K (Hartree): -388.288857
Heat capacity at 298.15 K (cal/mol K): 40.983
Atomization energy at 0 K (kcal/mol): -2139.3858864791
Atomization energy at 298.15 K (kcal/mol): -2152.6426416131
Atomization enthalpy at 298.15 K (kcal/mol): -2165.682906142
Atomization free energy at 298.15 K (kcal/mol): -1986.5748947991