Molecule SMILES: CC(O)C(CCO)C#C
Rotational constants A, B, C (GHz): 2.19466, 0.94708, 0.78237
Dipole moment mu (Debye): 1.4324
Isotropic polarizability alpha (Bohr^3): 80.9
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0414
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 1548.0427
Zero-point vibrational energy (Hartree): 0.179084
Internal energy at 0 K (Hartree): -424.188026
Internal energy at 298.15 K (Hartree): -424.176967
Enthalpy at 298.15 K (Hartree): -424.176023
Free energy at 298.15 K (Hartree): -424.224585
Heat capacity at 298.15 K (cal/mol K): 39.964
Atomization energy at 0 K (kcal/mol): -1962.9661236921
Atomization energy at 298.15 K (kcal/mol): -1974.690501848
Atomization enthalpy at 298.15 K (kcal/mol): -1986.545401876
Atomization free energy at 298.15 K (kcal/mol): -1823.025341602