Molecule SMILES: CCC(CO)OCC#C
Rotational constants A, B, C (GHz): 2.59123, 0.83858, 0.68919
Dipole moment mu (Debye): 2.0964
Isotropic polarizability alpha (Bohr^3): 81.99
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 1679.4201
Zero-point vibrational energy (Hartree): 0.178925
Internal energy at 0 K (Hartree): -424.176571
Internal energy at 298.15 K (Hartree): -424.165572
Enthalpy at 298.15 K (Hartree): -424.164627
Free energy at 298.15 K (Hartree): -424.214041
Heat capacity at 298.15 K (cal/mol K): 38.829
Atomization energy at 0 K (kcal/mol): -1955.7780080971
Atomization energy at 298.15 K (kcal/mol): -1967.540036793
Atomization enthalpy at 298.15 K (kcal/mol): -1979.3943093121
Atomization free energy at 298.15 K (kcal/mol): -1816.4088867061