Molecule SMILES: CCC(C)(CO)CC#C
Rotational constants A, B, C (GHz): 2.38054, 1.10708, 0.93227
Dipole moment mu (Debye): 1.6543
Isotropic polarizability alpha (Bohr^3): 87.0
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.051
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 1382.6015
Zero-point vibrational energy (Hartree): 0.202057
Internal energy at 0 K (Hartree): -388.259697
Internal energy at 298.15 K (Hartree): -388.24834
Enthalpy at 298.15 K (Hartree): -388.247396
Free energy at 298.15 K (Hartree): -388.296019
Heat capacity at 298.15 K (cal/mol K): 41.865
Atomization energy at 0 K (kcal/mol): -2144.2735540801
Atomization energy at 298.15 K (kcal/mol): -2157.5886675511
Atomization enthalpy at 298.15 K (kcal/mol): -2170.629559589
Atomization free energy at 298.15 K (kcal/mol): -1991.0691142571