Molecule SMILES: CC#CCOC(=O)C
Rotational constants A, B, C (GHz): 7.01137, 0.76207, 0.69627
Dipole moment mu (Debye): 2.3353
Isotropic polarizability alpha (Bohr^3): 71.45
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1595.0278
Zero-point vibrational energy (Hartree): 0.126922
Internal energy at 0 K (Hartree): -383.753971
Internal energy at 298.15 K (Hartree): -383.744076
Enthalpy at 298.15 K (Hartree): -383.743132
Free energy at 298.15 K (Hartree): -383.791786
Heat capacity at 298.15 K (cal/mol K): 31.746
Atomization energy at 0 K (kcal/mol): -1595.125995473
Atomization energy at 298.15 K (kcal/mol): -1603.1374028761
Atomization enthalpy at 298.15 K (kcal/mol): -1612.027950388
Atomization free energy at 298.15 K (kcal/mol): -1491.842406636