Molecule SMILES: CC(C)CC(O)C#C
Rotational constants A, B, C (GHz): 3.75263, 1.02212, 0.95991
Dipole moment mu (Debye): 1.2402
Isotropic polarizability alpha (Bohr^3): 77.59
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 1313.3192
Zero-point vibrational energy (Hartree): 0.173607
Internal energy at 0 K (Hartree): -348.974538
Internal energy at 298.15 K (Hartree): -348.964435
Enthalpy at 298.15 K (Hartree): -348.963491
Free energy at 298.15 K (Hartree): -349.009739
Heat capacity at 298.15 K (cal/mol K): 36.586
Atomization energy at 0 K (kcal/mol): -1869.524386011
Atomization energy at 298.15 K (kcal/mol): -1880.960110027
Atomization enthalpy at 298.15 K (kcal/mol): -1892.222641559
Atomization free energy at 298.15 K (kcal/mol): -1738.1145887761