Molecule SMILES: C#Cc1cc(oc1)CO
Rotational constants A, B, C (GHz): 4.33222, 0.92619, 0.77287
Dipole moment mu (Debye): 1.0307
Isotropic polarizability alpha (Bohr^3): 78.03
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1396.7053
Zero-point vibrational energy (Hartree): 0.11174
Internal energy at 0 K (Hartree): -420.616873
Internal energy at 298.15 K (Hartree): -420.60846
Enthalpy at 298.15 K (Hartree): -420.607516
Free energy at 298.15 K (Hartree): -420.650373
Heat capacity at 298.15 K (cal/mol K): 30.944
Atomization energy at 0 K (kcal/mol): -1605.5903355571
Atomization energy at 298.15 K (kcal/mol): -1613.6437860631
Atomization enthalpy at 298.15 K (kcal/mol): -1621.940710061
Atomization free energy at 298.15 K (kcal/mol): -1503.842888752