Molecule SMILES: CC(C)C(O)C#CC#C
Rotational constants A, B, C (GHz): 3.70874, 0.70651, 0.65841
Dipole moment mu (Debye): 1.2693
Isotropic polarizability alpha (Bohr^3): 94.27
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1747.4548
Zero-point vibrational energy (Hartree): 0.155311
Internal energy at 0 K (Hartree): -385.839529
Internal energy at 298.15 K (Hartree): -385.828802
Enthalpy at 298.15 K (Hartree): -385.827857
Free energy at 298.15 K (Hartree): -385.875377
Heat capacity at 298.15 K (cal/mol K): 38.85
Atomization energy at 0 K (kcal/mol): -1881.2995923961
Atomization energy at 298.15 K (kcal/mol): -1891.4558255611
Atomization enthalpy at 298.15 K (kcal/mol): -1902.12410607
Atomization free energy at 298.15 K (kcal/mol): -1754.5396368511