Molecule SMILES: CC#CC1(CO1)C(C)C
Rotational constants A, B, C (GHz): 1.99857, 1.13795, 0.91846
Dipole moment mu (Debye): 1.9462
Isotropic polarizability alpha (Bohr^3): 87.87
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1442.4018
Zero-point vibrational energy (Hartree): 0.17878
Internal energy at 0 K (Hartree): -387.055594
Internal energy at 298.15 K (Hartree): -387.044677
Enthalpy at 298.15 K (Hartree): -387.043732
Free energy at 298.15 K (Hartree): -387.093305
Heat capacity at 298.15 K (cal/mol K): 38.444
Atomization energy at 0 K (kcal/mol): -2016.539704567
Atomization energy at 298.15 K (kcal/mol): -2028.35381651
Atomization enthalpy at 298.15 K (kcal/mol): -2040.208089029
Atomization free energy at 298.15 K (kcal/mol): -1877.577836517