Molecule SMILES: CC#CC1OC(C)C1O
Rotational constants A, B, C (GHz): 2.65616, 0.99666, 0.95515
Dipole moment mu (Debye): 1.6255
Isotropic polarizability alpha (Bohr^3): 80.38
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1386.5403
Zero-point vibrational energy (Hartree): 0.156549
Internal energy at 0 K (Hartree): -422.985824
Internal energy at 298.15 K (Hartree): -422.975633
Enthalpy at 298.15 K (Hartree): -422.974689
Free energy at 298.15 K (Hartree): -423.022503
Heat capacity at 298.15 K (cal/mol K): 35.688
Atomization energy at 0 K (kcal/mol): -1836.4251687881
Atomization energy at 298.15 K (kcal/mol): -1846.9171192681
Atomization enthalpy at 298.15 K (kcal/mol): -1857.5860272861
Atomization free energy at 298.15 K (kcal/mol): -1709.93064955