Molecule SMILES: CC(CO)OCC#C
Rotational constants A, B, C (GHz): 3.88921, 1.03708, 0.90146
Dipole moment mu (Debye): 2.079
Isotropic polarizability alpha (Bohr^3): 70.89
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 1296.8855
Zero-point vibrational energy (Hartree): 0.150435
Internal energy at 0 K (Hartree): -384.889269
Internal energy at 298.15 K (Hartree): -384.879619
Enthalpy at 298.15 K (Hartree): -384.878675
Free energy at 298.15 K (Hartree): -384.924638
Heat capacity at 298.15 K (cal/mol K): 33.948
Atomization energy at 0 K (kcal/mol): -1679.6840882411
Atomization energy at 298.15 K (kcal/mol): -1689.626340837
Atomization enthalpy at 298.15 K (kcal/mol): -1699.702880359
Atomization free energy at 298.15 K (kcal/mol): -1561.494650618