Molecule SMILES: Cc1cc(n[nH]1)CO
Rotational constants A, B, C (GHz): 5.13605, 1.29308, 1.06964
Dipole moment mu (Debye): 1.6867
Isotropic polarizability alpha (Bohr^3): 68.15
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1091.0913
Zero-point vibrational energy (Hartree): 0.131291
Internal energy at 0 K (Hartree): -379.943052
Internal energy at 298.15 K (Hartree): -379.934797
Enthalpy at 298.15 K (Hartree): -379.933853
Free energy at 298.15 K (Hartree): -379.97661
Heat capacity at 298.15 K (cal/mol K): 28.991
Atomization energy at 0 K (kcal/mol): -1552.9009148631
Atomization energy at 298.15 K (kcal/mol): -1561.9408095171
Atomization enthalpy at 298.15 K (kcal/mol): -1570.831357029
Atomization free energy at 298.15 K (kcal/mol): -1446.585830047