Molecule SMILES: Cn1c(c(cn1)O)CO
Rotational constants A, B, C (GHz): 2.09834, 1.70602, 1.00101
Dipole moment mu (Debye): 1.1113
Isotropic polarizability alpha (Bohr^3): 72.4
HOMO energy (Hartree): -0.2108
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1157.0738
Zero-point vibrational energy (Hartree): 0.136296
Internal energy at 0 K (Hartree): -455.151919
Internal energy at 298.15 K (Hartree): -455.142761
Enthalpy at 298.15 K (Hartree): -455.141817
Free energy at 298.15 K (Hartree): -455.185876
Heat capacity at 298.15 K (cal/mol K): 32.847
Atomization energy at 0 K (kcal/mol): -1643.442933455
Atomization energy at 298.15 K (kcal/mol): -1652.804740226
Atomization enthalpy at 298.15 K (kcal/mol): -1662.287656234
Atomization free energy at 298.15 K (kcal/mol): -1527.995082653