Molecule SMILES: CCC#CCCC(C)O
Rotational constants A, B, C (GHz): 4.72508, 0.46597, 0.45251
Dipole moment mu (Debye): 1.4858
Isotropic polarizability alpha (Bohr^3): 92.77
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 2530.9178
Zero-point vibrational energy (Hartree): 0.202813
Internal energy at 0 K (Hartree): -388.277409
Internal energy at 298.15 K (Hartree): -388.265739
Enthalpy at 298.15 K (Hartree): -388.264795
Free energy at 298.15 K (Hartree): -388.317181
Heat capacity at 298.15 K (cal/mol K): 40.808
Atomization energy at 0 K (kcal/mol): -2155.387993488
Atomization energy at 298.15 K (kcal/mol): -2168.5066966421
Atomization enthalpy at 298.15 K (kcal/mol): -2181.54758868
Atomization free energy at 298.15 K (kcal/mol): -2004.3484597151