Molecule SMILES: Cn1c(ccc1O)C#C
Rotational constants A, B, C (GHz): 3.3548, 1.33094, 0.95865
Dipole moment mu (Debye): 1.9505
Isotropic polarizability alpha (Bohr^3): 84.58
HOMO energy (Hartree): -0.1809
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.1921
Electronic spatial extent r2 (Bohr^2): 1167.6799
Zero-point vibrational energy (Hartree): 0.123129
Internal energy at 0 K (Hartree): -400.754764
Internal energy at 298.15 K (Hartree): -400.745654
Enthalpy at 298.15 K (Hartree): -400.74471
Free energy at 298.15 K (Hartree): -400.789019
Heat capacity at 298.15 K (cal/mol K): 33.214
Atomization energy at 0 K (kcal/mol): -1679.847240581
Atomization energy at 298.15 K (kcal/mol): -1688.351870058
Atomization enthalpy at 298.15 K (kcal/mol): -1697.241790061
Atomization free energy at 298.15 K (kcal/mol): -1571.835998938