Molecule SMILES: Cn1c(cc(n1)CO)O
Rotational constants A, B, C (GHz): 3.56844, 1.06372, 0.84442
Dipole moment mu (Debye): 1.7498
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 1334.2903
Zero-point vibrational energy (Hartree): 0.135498
Internal energy at 0 K (Hartree): -455.155491
Internal energy at 298.15 K (Hartree): -455.145971
Enthalpy at 298.15 K (Hartree): -455.145027
Free energy at 298.15 K (Hartree): -455.191018
Heat capacity at 298.15 K (cal/mol K): 33.193
Atomization energy at 0 K (kcal/mol): -1645.684395603
Atomization energy at 298.15 K (kcal/mol): -1654.819044116
Atomization enthalpy at 298.15 K (kcal/mol): -1664.301960124
Atomization free energy at 298.15 K (kcal/mol): -1531.221733931