Molecule SMILES: COC(C#CC)C(C)O
Rotational constants A, B, C (GHz): 1.94012, 1.0842, 0.72878
Dipole moment mu (Debye): 1.7342
Isotropic polarizability alpha (Bohr^3): 84.76
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0433
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 1612.1018
Zero-point vibrational energy (Hartree): 0.17787
Internal energy at 0 K (Hartree): -424.189963
Internal energy at 298.15 K (Hartree): -424.17817
Enthalpy at 298.15 K (Hartree): -424.177226
Free energy at 298.15 K (Hartree): -424.228575
Heat capacity at 298.15 K (cal/mol K): 40.172
Atomization energy at 0 K (kcal/mol): -1964.181608625
Atomization energy at 298.15 K (kcal/mol): -1975.4453951751
Atomization enthalpy at 298.15 K (kcal/mol): -1987.300295203
Atomization free energy at 298.15 K (kcal/mol): -1825.5291025121