Molecule SMILES: CC(CO)OC(C)C#C
Rotational constants A, B, C (GHz): 2.45348, 1.00507, 0.84249
Dipole moment mu (Debye): 2.1907
Isotropic polarizability alpha (Bohr^3): 81.29
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2907
Electronic spatial extent r2 (Bohr^2): 1466.3256
Zero-point vibrational energy (Hartree): 0.17852
Internal energy at 0 K (Hartree): -424.183082
Internal energy at 298.15 K (Hartree): -424.172147
Enthalpy at 298.15 K (Hartree): -424.171202
Free energy at 298.15 K (Hartree): -424.219958
Heat capacity at 298.15 K (cal/mol K): 39.507
Atomization energy at 0 K (kcal/mol): -1959.8637191961
Atomization energy at 298.15 K (kcal/mol): -1971.665908468
Atomization enthalpy at 298.15 K (kcal/mol): -1983.520180987
Atomization free energy at 298.15 K (kcal/mol): -1820.121857459