Molecule SMILES: COCC(C)CC#C
Rotational constants A, B, C (GHz): 6.23605, 0.83355, 0.77674
Dipole moment mu (Debye): 1.3949
Isotropic polarizability alpha (Bohr^3): 78.27
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0545
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 1486.5619
Zero-point vibrational energy (Hartree): 0.173708
Internal energy at 0 K (Hartree): -348.965572
Internal energy at 298.15 K (Hartree): -348.95549
Enthalpy at 298.15 K (Hartree): -348.954546
Free energy at 298.15 K (Hartree): -349.000758
Heat capacity at 298.15 K (cal/mol K): 35.484
Atomization energy at 0 K (kcal/mol): -1863.898140317
Atomization energy at 298.15 K (kcal/mol): -1875.347042022
Atomization enthalpy at 298.15 K (kcal/mol): -1886.609573554
Atomization free energy at 298.15 K (kcal/mol): -1732.478930447