Molecule SMILES: C#Cc1c(cco1)CO
Rotational constants A, B, C (GHz): 2.19589, 1.5181, 0.92144
Dipole moment mu (Debye): 1.7284
Isotropic polarizability alpha (Bohr^3): 79.5
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.1943
Electronic spatial extent r2 (Bohr^2): 1202.5269
Zero-point vibrational energy (Hartree): 0.111525
Internal energy at 0 K (Hartree): -420.614705
Internal energy at 298.15 K (Hartree): -420.606212
Enthalpy at 298.15 K (Hartree): -420.605268
Free energy at 298.15 K (Hartree): -420.64845
Heat capacity at 298.15 K (cal/mol K): 30.995
Atomization energy at 0 K (kcal/mol): -1604.2298960451
Atomization energy at 298.15 K (kcal/mol): -1612.233145831
Atomization enthalpy at 298.15 K (kcal/mol): -1620.530069829
Atomization free energy at 298.15 K (kcal/mol): -1502.6361889451