Molecule SMILES: CC#CC#CCC(C)O
Rotational constants A, B, C (GHz): 6.23353, 0.4697, 0.44806
Dipole moment mu (Debye): 1.6193
Isotropic polarizability alpha (Bohr^3): 100.1
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 2431.3951
Zero-point vibrational energy (Hartree): 0.155969
Internal energy at 0 K (Hartree): -385.855466
Internal energy at 298.15 K (Hartree): -385.844402
Enthalpy at 298.15 K (Hartree): -385.843458
Free energy at 298.15 K (Hartree): -385.893634
Heat capacity at 298.15 K (cal/mol K): 37.952
Atomization energy at 0 K (kcal/mol): -1891.300203329
Atomization energy at 298.15 K (kcal/mol): -1901.2449659611
Atomization enthalpy at 298.15 K (kcal/mol): -1911.913873979
Atomization free energy at 298.15 K (kcal/mol): -1765.9960686641