Molecule SMILES: CC(O)C(CO)C#C
Rotational constants A, B, C (GHz): 2.28019, 1.80189, 1.23512
Dipole moment mu (Debye): 1.8289
Isotropic polarizability alpha (Bohr^3): 69.38
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.294
Electronic spatial extent r2 (Bohr^2): 1038.017
Zero-point vibrational energy (Hartree): 0.151283
Internal energy at 0 K (Hartree): -384.902496
Internal energy at 298.15 K (Hartree): -384.89299
Enthalpy at 298.15 K (Hartree): -384.892045
Free energy at 298.15 K (Hartree): -384.936804
Heat capacity at 298.15 K (cal/mol K): 34.636
Atomization energy at 0 K (kcal/mol): -1687.984149784
Atomization energy at 298.15 K (kcal/mol): -1698.016763676
Atomization enthalpy at 298.15 K (kcal/mol): -1708.092675689
Atomization free energy at 298.15 K (kcal/mol): -1569.128925112