Molecule SMILES: CC1(CC1O)C#CCO
Rotational constants A, B, C (GHz): 3.97222, 0.65856, 0.63792
Dipole moment mu (Debye): 1.2054
Isotropic polarizability alpha (Bohr^3): 83.6
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 1805.1061
Zero-point vibrational energy (Hartree): 0.155909
Internal energy at 0 K (Hartree): -422.970087
Internal energy at 298.15 K (Hartree): -422.959436
Enthalpy at 298.15 K (Hartree): -422.958491
Free energy at 298.15 K (Hartree): -423.006943
Heat capacity at 298.15 K (cal/mol K): 37.542
Atomization energy at 0 K (kcal/mol): -1826.550059655
Atomization energy at 298.15 K (kcal/mol): -1836.753355995
Atomization enthalpy at 298.15 K (kcal/mol): -1847.421636504
Atomization free energy at 298.15 K (kcal/mol): -1700.16660951