Molecule SMILES: CC(C)(CC#CC#C)O
Rotational constants A, B, C (GHz): 4.2925, 0.67582, 0.66466
Dipole moment mu (Debye): 2.3359
Isotropic polarizability alpha (Bohr^3): 94.02
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1752.1984
Zero-point vibrational energy (Hartree): 0.154521
Internal energy at 0 K (Hartree): -385.845831
Internal energy at 298.15 K (Hartree): -385.835133
Enthalpy at 298.15 K (Hartree): -385.834189
Free energy at 298.15 K (Hartree): -385.881436
Heat capacity at 298.15 K (cal/mol K): 39.389
Atomization energy at 0 K (kcal/mol): -1885.254154114
Atomization energy at 298.15 K (kcal/mol): -1895.42858504
Atomization enthalpy at 298.15 K (kcal/mol): -1906.097493058
Atomization free energy at 298.15 K (kcal/mol): -1758.341713882