Molecule SMILES: COC(CO)C(C)C#C
Rotational constants A, B, C (GHz): 2.27534, 1.07996, 0.9348
Dipole moment mu (Debye): 1.7501
Isotropic polarizability alpha (Bohr^3): 80.67
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0466
HOMO-LUMO gap (Hartree): 0.2967
Electronic spatial extent r2 (Bohr^2): 1378.6789
Zero-point vibrational energy (Hartree): 0.178984
Internal energy at 0 K (Hartree): -424.177541
Internal energy at 298.15 K (Hartree): -424.166504
Enthalpy at 298.15 K (Hartree): -424.165559
Free energy at 298.15 K (Hartree): -424.213878
Heat capacity at 298.15 K (cal/mol K): 39.469
Atomization energy at 0 K (kcal/mol): -1956.3866918271
Atomization energy at 298.15 K (kcal/mol): -1968.124875181
Atomization enthalpy at 298.15 K (kcal/mol): -1979.9791477
Atomization free energy at 298.15 K (kcal/mol): -1816.3066027391