Molecule SMILES: CC#Cc1conc1O
Rotational constants A, B, C (GHz): 3.72201, 0.95389, 0.76291
Dipole moment mu (Debye): 2.2517
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1423.1405
Zero-point vibrational energy (Hartree): 0.100209
Internal energy at 0 K (Hartree): -436.662261
Internal energy at 298.15 K (Hartree): -436.653775
Enthalpy at 298.15 K (Hartree): -436.652831
Free energy at 298.15 K (Hartree): -436.697631
Heat capacity at 298.15 K (cal/mol K): 29.728
Atomization energy at 0 K (kcal/mol): -1485.4675427051
Atomization energy at 298.15 K (kcal/mol): -1492.5860048011
Atomization enthalpy at 298.15 K (kcal/mol): -1500.289932794
Atomization free energy at 298.15 K (kcal/mol): -1391.2709116971