Molecule SMILES: Cn1cc(cc1O)C#C
Rotational constants A, B, C (GHz): 4.06927, 1.06381, 0.84787
Dipole moment mu (Debye): 2.5031
Isotropic polarizability alpha (Bohr^3): 83.35
HOMO energy (Hartree): -0.1862
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 1304.6191
Zero-point vibrational energy (Hartree): 0.123023
Internal energy at 0 K (Hartree): -400.752027
Internal energy at 298.15 K (Hartree): -400.742873
Enthalpy at 298.15 K (Hartree): -400.741928
Free energy at 298.15 K (Hartree): -400.786209
Heat capacity at 298.15 K (cal/mol K): 33.427
Atomization energy at 0 K (kcal/mol): -1678.129748448
Atomization energy at 298.15 K (kcal/mol): -1686.606767529
Atomization enthalpy at 298.15 K (kcal/mol): -1695.496060023
Atomization free energy at 298.15 K (kcal/mol): -1570.072698648