Molecule SMILES: CCC(O)(CO)C#C
Rotational constants A, B, C (GHz): 2.35928, 1.76808, 1.29089
Dipole moment mu (Debye): 2.0379
Isotropic polarizability alpha (Bohr^3): 69.74
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 1024.8501
Zero-point vibrational energy (Hartree): 0.150516
Internal energy at 0 K (Hartree): -384.903619
Internal energy at 298.15 K (Hartree): -384.894059
Enthalpy at 298.15 K (Hartree): -384.893115
Free energy at 298.15 K (Hartree): -384.937273
Heat capacity at 298.15 K (cal/mol K): 35.258
Atomization energy at 0 K (kcal/mol): -1688.688842391
Atomization energy at 298.15 K (kcal/mol): -1698.687570797
Atomization enthalpy at 298.15 K (kcal/mol): -1708.7641103191
Atomization free energy at 298.15 K (kcal/mol): -1569.423226833