Molecule SMILES: CCC#CC1OC1CO
Rotational constants A, B, C (GHz): 3.85989, 0.63522, 0.57721
Dipole moment mu (Debye): 2.4784
Isotropic polarizability alpha (Bohr^3): 82.84
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 1953.7312
Zero-point vibrational energy (Hartree): 0.156911
Internal energy at 0 K (Hartree): -422.974341
Internal energy at 298.15 K (Hartree): -422.964063
Enthalpy at 298.15 K (Hartree): -422.963119
Free energy at 298.15 K (Hartree): -423.011528
Heat capacity at 298.15 K (cal/mol K): 35.661
Atomization energy at 0 K (kcal/mol): -1829.2194829411
Atomization energy at 298.15 K (kcal/mol): -1839.6568401381
Atomization enthalpy at 298.15 K (kcal/mol): -1850.325748156
Atomization free energy at 298.15 K (kcal/mol): -1703.0437382751