Molecule SMILES: Cn1cc(c(n1)O)CO
Rotational constants A, B, C (GHz): 2.38225, 1.34321, 0.86878
Dipole moment mu (Debye): 1.0429
Isotropic polarizability alpha (Bohr^3): 72.79
HOMO energy (Hartree): -0.2063
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 1293.3199
Zero-point vibrational energy (Hartree): 0.135809
Internal energy at 0 K (Hartree): -455.158816
Internal energy at 298.15 K (Hartree): -455.149361
Enthalpy at 298.15 K (Hartree): -455.148417
Free energy at 298.15 K (Hartree): -455.195125
Heat capacity at 298.15 K (cal/mol K): 32.865
Atomization energy at 0 K (kcal/mol): -1647.7708630281
Atomization energy at 298.15 K (kcal/mol): -1656.946299626
Atomization enthalpy at 298.15 K (kcal/mol): -1666.429215634
Atomization free energy at 298.15 K (kcal/mol): -1533.798913394