Molecule SMILES: Cc1c(cco1)C#C
Rotational constants A, B, C (GHz): 3.58231, 1.89371, 1.24846
Dipole moment mu (Debye): 0.3606
Isotropic polarizability alpha (Bohr^3): 72.99
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 920.4071
Zero-point vibrational energy (Hartree): 0.10638
Internal energy at 0 K (Hartree): -345.412127
Internal energy at 298.15 K (Hartree): -345.404675
Enthalpy at 298.15 K (Hartree): -345.403731
Free energy at 298.15 K (Hartree): -345.443784
Heat capacity at 298.15 K (cal/mol K): 27.605
Atomization energy at 0 K (kcal/mol): -1517.634281554
Atomization energy at 298.15 K (kcal/mol): -1525.4022154651
Atomization enthalpy at 298.15 K (kcal/mol): -1533.106770967
Atomization free energy at 298.15 K (kcal/mol): -1424.1134777391