Molecule SMILES: CC(CC#C)C1CO1
Rotational constants A, B, C (GHz): 4.49386, 1.10555, 0.96083
Dipole moment mu (Debye): 1.7879
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.0535
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 1215.0367
Zero-point vibrational energy (Hartree): 0.151227
Internal energy at 0 K (Hartree): -347.75176
Internal energy at 298.15 K (Hartree): -347.742825
Enthalpy at 298.15 K (Hartree): -347.741881
Free energy at 298.15 K (Hartree): -347.785538
Heat capacity at 298.15 K (cal/mol K): 32.363
Atomization energy at 0 K (kcal/mol): -1730.071805923
Atomization energy at 298.15 K (kcal/mol): -1740.463354963
Atomization enthalpy at 298.15 K (kcal/mol): -1750.539894485
Atomization free energy at 298.15 K (kcal/mol): -1611.140025153