Molecule SMILES: CC(C#C)C1C(O)C1O
Rotational constants A, B, C (GHz): 2.46656, 1.22764, 0.95596
Dipole moment mu (Debye): 2.191
Isotropic polarizability alpha (Bohr^3): 77.45
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0458
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 1272.571
Zero-point vibrational energy (Hartree): 0.156262
Internal energy at 0 K (Hartree): -422.963204
Internal energy at 298.15 K (Hartree): -422.953228
Enthalpy at 298.15 K (Hartree): -422.952284
Free energy at 298.15 K (Hartree): -422.998203
Heat capacity at 298.15 K (cal/mol K): 37.123
Atomization energy at 0 K (kcal/mol): -1822.2309152081
Atomization energy at 298.15 K (kcal/mol): -1832.8577801231
Atomization enthalpy at 298.15 K (kcal/mol): -1843.5266881411
Atomization free energy at 298.15 K (kcal/mol): -1694.6821808501