Molecule SMILES: CCC#CC#CC(C)O
Rotational constants A, B, C (GHz): 6.07158, 0.44274, 0.42535
Dipole moment mu (Debye): 1.9839
Isotropic polarizability alpha (Bohr^3): 102.04
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 2598.7028
Zero-point vibrational energy (Hartree): 0.156313
Internal energy at 0 K (Hartree): -385.8509
Internal energy at 298.15 K (Hartree): -385.839896
Enthalpy at 298.15 K (Hartree): -385.838952
Free energy at 298.15 K (Hartree): -385.890077
Heat capacity at 298.15 K (cal/mol K): 37.901
Atomization energy at 0 K (kcal/mol): -1888.4349972351
Atomization energy at 298.15 K (kcal/mol): -1898.4174104071
Atomization enthalpy at 298.15 K (kcal/mol): -1909.086318425
Atomization free energy at 298.15 K (kcal/mol): -1763.7640191511