Molecule SMILES: C#Cc1ccco1
Rotational constants A, B, C (GHz): 9.28384, 2.00762, 1.65067
Dipole moment mu (Debye): 0.9458
Isotropic polarizability alpha (Bohr^3): 63.52
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 695.0087
Zero-point vibrational energy (Hartree): 0.078838
Internal energy at 0 K (Hartree): -306.113519
Internal energy at 298.15 K (Hartree): -306.107793
Enthalpy at 298.15 K (Hartree): -306.106849
Free energy at 298.15 K (Hartree): -306.142861
Heat capacity at 298.15 K (cal/mol K): 21.464
Atomization energy at 0 K (kcal/mol): -1234.445744944
Atomization energy at 298.15 K (kcal/mol): -1240.6304736481
Atomization enthalpy at 298.15 K (kcal/mol): -1246.556668644
Atomization free energy at 298.15 K (kcal/mol): -1161.970337971