Molecule SMILES: Cn1cc(cc1C#C)O
Rotational constants A, B, C (GHz): 3.22741, 1.22273, 0.89179
Dipole moment mu (Debye): 0.8847
Isotropic polarizability alpha (Bohr^3): 85.04
HOMO energy (Hartree): -0.1879
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.1868
Electronic spatial extent r2 (Bohr^2): 1243.5995
Zero-point vibrational energy (Hartree): 0.123048
Internal energy at 0 K (Hartree): -400.749716
Internal energy at 298.15 K (Hartree): -400.740585
Enthalpy at 298.15 K (Hartree): -400.739641
Free energy at 298.15 K (Hartree): -400.78422
Heat capacity at 298.15 K (cal/mol K): 33.298
Atomization energy at 0 K (kcal/mol): -1676.679575149
Atomization energy at 298.15 K (kcal/mol): -1685.171026937
Atomization enthalpy at 298.15 K (kcal/mol): -1694.06094694
Atomization free energy at 298.15 K (kcal/mol): -1568.824583247