Molecule SMILES: CCC(C)C(CO)C#C
Rotational constants A, B, C (GHz): 2.32578, 1.00117, 0.74149
Dipole moment mu (Debye): 1.5952
Isotropic polarizability alpha (Bohr^3): 88.24
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0453
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 1591.2156
Zero-point vibrational energy (Hartree): 0.202823
Internal energy at 0 K (Hartree): -388.260505
Internal energy at 298.15 K (Hartree): -388.249267
Enthalpy at 298.15 K (Hartree): -388.248322
Free energy at 298.15 K (Hartree): -388.297002
Heat capacity at 298.15 K (cal/mol K): 41.122
Atomization energy at 0 K (kcal/mol): -2144.7805813521
Atomization energy at 298.15 K (kcal/mol): -2158.1703683941
Atomization enthalpy at 298.15 K (kcal/mol): -2171.210632923
Atomization free energy at 298.15 K (kcal/mol): -1991.6859556041