Molecule SMILES: C#Cc1cc[nH]c1CO
Rotational constants A, B, C (GHz): 2.25981, 1.49174, 0.91201
Dipole moment mu (Debye): 2.7764
Isotropic polarizability alpha (Bohr^3): 81.83
HOMO energy (Hartree): -0.1981
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1221.1071
Zero-point vibrational energy (Hartree): 0.124301
Internal energy at 0 K (Hartree): -400.751976
Internal energy at 298.15 K (Hartree): -400.743285
Enthalpy at 298.15 K (Hartree): -400.742341
Free energy at 298.15 K (Hartree): -400.785615
Heat capacity at 298.15 K (cal/mol K): 32.328
Atomization energy at 0 K (kcal/mol): -1678.0977454891
Atomization energy at 298.15 K (kcal/mol): -1686.865301237
Atomization enthalpy at 298.15 K (kcal/mol): -1695.75522124
Atomization free energy at 298.15 K (kcal/mol): -1569.6999583021