Molecule SMILES: Cn1c(c(nn1)O)CO
Rotational constants A, B, C (GHz): 2.18688, 1.67617, 1.00874
Dipole moment mu (Debye): 1.9572
Isotropic polarizability alpha (Bohr^3): 68.4
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1134.829
Zero-point vibrational energy (Hartree): 0.124731
Internal energy at 0 K (Hartree): -471.198598
Internal energy at 298.15 K (Hartree): -471.189825
Enthalpy at 298.15 K (Hartree): -471.188881
Free energy at 298.15 K (Hartree): -471.232223
Heat capacity at 298.15 K (cal/mol K): 31.453
Atomization energy at 0 K (kcal/mol): -1524.130254722
Atomization energy at 298.15 K (kcal/mol): -1532.844472205
Atomization enthalpy at 298.15 K (kcal/mol): -1541.734392208
Atomization free energy at 298.15 K (kcal/mol): -1414.851444899