Molecule SMILES: CC#CC1C(O)C1CO
Rotational constants A, B, C (GHz): 2.54853, 0.95444, 0.88471
Dipole moment mu (Debye): 3.0646
Isotropic polarizability alpha (Bohr^3): 81.27
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 1440.3458
Zero-point vibrational energy (Hartree): 0.157162
Internal energy at 0 K (Hartree): -422.979992
Internal energy at 298.15 K (Hartree): -422.96971
Enthalpy at 298.15 K (Hartree): -422.968766
Free energy at 298.15 K (Hartree): -423.01637
Heat capacity at 298.15 K (cal/mol K): 36.323
Atomization energy at 0 K (kcal/mol): -1832.7655363001
Atomization energy at 298.15 K (kcal/mol): -1843.2003834611
Atomization enthalpy at 298.15 K (kcal/mol): -1853.8692914791
Atomization free energy at 298.15 K (kcal/mol): -1706.0821368531