Molecule SMILES: Cn1cc(cc1O)O
Rotational constants A, B, C (GHz): 4.00199, 1.67698, 1.19077
Dipole moment mu (Debye): 2.0774
Isotropic polarizability alpha (Bohr^3): 64.19
HOMO energy (Hartree): -0.1691
LUMO energy (Hartree): 0.0642
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 956.5773
Zero-point vibrational energy (Hartree): 0.117915
Internal energy at 0 K (Hartree): -399.820875
Internal energy at 298.15 K (Hartree): -399.812315
Enthalpy at 298.15 K (Hartree): -399.81137
Free energy at 298.15 K (Hartree): -399.854027
Heat capacity at 298.15 K (cal/mol K): 30.379
Atomization energy at 0 K (kcal/mol): -1488.504686265
Atomization energy at 298.15 K (kcal/mol): -1496.46463793
Atomization enthalpy at 298.15 K (kcal/mol): -1504.761561928
Atomization free energy at 298.15 K (kcal/mol): -1388.672396928