Molecule SMILES: CCC(O)CC#CCO
Rotational constants A, B, C (GHz): 5.08094, 0.50606, 0.49085
Dipole moment mu (Debye): 3.0142
Isotropic polarizability alpha (Bohr^3): 85.13
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 2285.6005
Zero-point vibrational energy (Hartree): 0.179297
Internal energy at 0 K (Hartree): -424.193308
Internal energy at 298.15 K (Hartree): -424.181831
Enthalpy at 298.15 K (Hartree): -424.180887
Free energy at 298.15 K (Hartree): -424.232328
Heat capacity at 298.15 K (cal/mol K): 39.549
Atomization energy at 0 K (kcal/mol): -1966.2806262301
Atomization energy at 298.15 K (kcal/mol): -1977.742705624
Atomization enthalpy at 298.15 K (kcal/mol): -1989.597605652
Atomization free energy at 298.15 K (kcal/mol): -1827.884143789