Molecule SMILES: C#Cc1cc(no1)CO
Rotational constants A, B, C (GHz): 4.7589, 0.93054, 0.79249
Dipole moment mu (Debye): 2.7122
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0433
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 1359.5477
Zero-point vibrational energy (Hartree): 0.099612
Internal energy at 0 K (Hartree): -436.639114
Internal energy at 298.15 K (Hartree): -436.63078
Enthalpy at 298.15 K (Hartree): -436.629836
Free energy at 298.15 K (Hartree): -436.672749
Heat capacity at 298.15 K (cal/mol K): 29.91
Atomization energy at 0 K (kcal/mol): -1470.942591882
Atomization energy at 298.15 K (kcal/mol): -1478.1564353461
Atomization enthalpy at 298.15 K (kcal/mol): -1485.860363339
Atomization free energy at 298.15 K (kcal/mol): -1375.657232759