Molecule SMILES: CC(C)(C#CCC#C)O
Rotational constants A, B, C (GHz): 3.43029, 0.67895, 0.64786
Dipole moment mu (Debye): 1.3179
Isotropic polarizability alpha (Bohr^3): 85.93
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 1801.9213
Zero-point vibrational energy (Hartree): 0.154161
Internal energy at 0 K (Hartree): -385.826564
Internal energy at 298.15 K (Hartree): -385.815521
Enthalpy at 298.15 K (Hartree): -385.814577
Free energy at 298.15 K (Hartree): -385.865036
Heat capacity at 298.15 K (cal/mol K): 39.504
Atomization energy at 0 K (kcal/mol): -1873.1639382111
Atomization energy at 298.15 K (kcal/mol): -1883.121878532
Atomization enthalpy at 298.15 K (kcal/mol): -1893.79078655
Atomization free energy at 298.15 K (kcal/mol): -1748.050566282