Molecule SMILES: CCC(C)C(O)CC#C
Rotational constants A, B, C (GHz): 3.6891, 0.76564, 0.66696
Dipole moment mu (Debye): 1.685
Isotropic polarizability alpha (Bohr^3): 88.65
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0512
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1740.5459
Zero-point vibrational energy (Hartree): 0.201762
Internal energy at 0 K (Hartree): -388.262786
Internal energy at 298.15 K (Hartree): -388.251269
Enthalpy at 298.15 K (Hartree): -388.250325
Free energy at 298.15 K (Hartree): -388.299848
Heat capacity at 298.15 K (cal/mol K): 41.726
Atomization energy at 0 K (kcal/mol): -2146.2119293811
Atomization energy at 298.15 K (kcal/mol): -2159.4266414121
Atomization enthalpy at 298.15 K (kcal/mol): -2172.46753345
Atomization free energy at 298.15 K (kcal/mol): -1993.4718462181