Molecule SMILES: CC#Cc1c(cc[nH]1)O
Rotational constants A, B, C (GHz): 3.53929, 0.98189, 0.77236
Dipole moment mu (Debye): 2.6075
Isotropic polarizability alpha (Bohr^3): 88.56
HOMO energy (Hartree): -0.1812
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.1928
Electronic spatial extent r2 (Bohr^2): 1441.9815
Zero-point vibrational energy (Hartree): 0.124213
Internal energy at 0 K (Hartree): -400.767113
Internal energy at 298.15 K (Hartree): -400.758032
Enthalpy at 298.15 K (Hartree): -400.757088
Free energy at 298.15 K (Hartree): -400.802236
Heat capacity at 298.15 K (cal/mol K): 32.608
Atomization energy at 0 K (kcal/mol): -1687.5963492221
Atomization energy at 298.15 K (kcal/mol): -1696.1191764601
Atomization enthalpy at 298.15 K (kcal/mol): -1705.009096463
Atomization free energy at 298.15 K (kcal/mol): -1580.1297853911