Molecule SMILES: CC(=O)C(C)(CO)C#C
Rotational constants A, B, C (GHz): 1.75763, 1.48097, 1.26646
Dipole moment mu (Debye): 2.2264
Isotropic polarizability alpha (Bohr^3): 77.59
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1164.8254
Zero-point vibrational energy (Hartree): 0.154437
Internal energy at 0 K (Hartree): -423.0083
Internal energy at 298.15 K (Hartree): -422.997534
Enthalpy at 298.15 K (Hartree): -422.99659
Free energy at 298.15 K (Hartree): -423.043828
Heat capacity at 298.15 K (cal/mol K): 38.924
Atomization energy at 0 K (kcal/mol): -1850.5290610721
Atomization energy at 298.15 K (kcal/mol): -1860.660193877
Atomization enthalpy at 298.15 K (kcal/mol): -1871.3291018951
Atomization free energy at 298.15 K (kcal/mol): -1723.312278975