Molecule SMILES: C#Cc1cc(no1)O
Rotational constants A, B, C (GHz): 7.83967, 1.30538, 1.11905
Dipole moment mu (Debye): 1.7108
Isotropic polarizability alpha (Bohr^3): 63.86
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 958.1457
Zero-point vibrational energy (Hartree): 0.071756
Internal energy at 0 K (Hartree): -397.361725
Internal energy at 298.15 K (Hartree): -397.355146
Enthalpy at 298.15 K (Hartree): -397.354202
Free energy at 298.15 K (Hartree): -397.392402
Heat capacity at 298.15 K (cal/mol K): 24.606
Atomization energy at 0 K (kcal/mol): -1201.069168743
Atomization energy at 298.15 K (kcal/mol): -1206.718004761
Atomization enthalpy at 298.15 K (kcal/mol): -1212.643572248
Atomization free energy at 298.15 K (kcal/mol): -1126.425718175