Molecule SMILES: CC(C#C)C(O)CO
Rotational constants A, B, C (GHz): 3.67697, 1.16366, 1.06154
Dipole moment mu (Debye): 2.2396
Isotropic polarizability alpha (Bohr^3): 69.66
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0459
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 1162.9916
Zero-point vibrational energy (Hartree): 0.150937
Internal energy at 0 K (Hartree): -384.897766
Internal energy at 298.15 K (Hartree): -384.888216
Enthalpy at 298.15 K (Hartree): -384.887271
Free energy at 298.15 K (Hartree): -384.932007
Heat capacity at 298.15 K (cal/mol K): 34.753
Atomization energy at 0 K (kcal/mol): -1685.016032214
Atomization energy at 298.15 K (kcal/mol): -1695.0210357101
Atomization enthalpy at 298.15 K (kcal/mol): -1705.096947723
Atomization free energy at 298.15 K (kcal/mol): -1566.1187644391