Molecule SMILES: COCC(OC)C#C
Rotational constants A, B, C (GHz): 2.74989, 1.36247, 0.95649
Dipole moment mu (Debye): 1.5047
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0385
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 1225.5181
Zero-point vibrational energy (Hartree): 0.149813
Internal energy at 0 K (Hartree): -384.873782
Internal energy at 298.15 K (Hartree): -384.863856
Enthalpy at 298.15 K (Hartree): -384.862912
Free energy at 298.15 K (Hartree): -384.909116
Heat capacity at 298.15 K (cal/mol K): 33.874
Atomization energy at 0 K (kcal/mol): -1669.965856358
Atomization energy at 298.15 K (kcal/mol): -1679.73491647
Atomization enthalpy at 298.15 K (kcal/mol): -1689.811455992
Atomization free energy at 298.15 K (kcal/mol): -1551.75445592