Molecule SMILES: CC1(C#C)C(O)C1O
Rotational constants A, B, C (GHz): 3.28792, 1.48786, 1.44531
Dipole moment mu (Debye): 2.26
Isotropic polarizability alpha (Bohr^3): 67.9
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 950.4023
Zero-point vibrational energy (Hartree): 0.127134
Internal energy at 0 K (Hartree): -383.67997
Internal energy at 298.15 K (Hartree): -383.671008
Enthalpy at 298.15 K (Hartree): -383.670064
Free energy at 298.15 K (Hartree): -383.713071
Heat capacity at 298.15 K (cal/mol K): 32.982
Atomization energy at 0 K (kcal/mol): -1548.6897019641
Atomization energy at 298.15 K (kcal/mol): -1557.286575264
Atomization enthalpy at 298.15 K (kcal/mol): -1566.177122776
Atomization free energy at 298.15 K (kcal/mol): -1442.4480357011