Molecule SMILES: CC#CC(O)C(C)O
Rotational constants A, B, C (GHz): 4.07787, 1.00903, 0.93992
Dipole moment mu (Debye): 2.4651
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 1321.047
Zero-point vibrational energy (Hartree): 0.150486
Internal energy at 0 K (Hartree): -384.914155
Internal energy at 298.15 K (Hartree): -384.903995
Enthalpy at 298.15 K (Hartree): -384.90305
Free energy at 298.15 K (Hartree): -384.950072
Heat capacity at 298.15 K (cal/mol K): 35.2
Atomization energy at 0 K (kcal/mol): -1695.3002772151
Atomization energy at 298.15 K (kcal/mol): -1704.9225002211
Atomization enthalpy at 298.15 K (kcal/mol): -1714.998412234
Atomization free energy at 298.15 K (kcal/mol): -1577.454714524