Molecule SMILES: CCOc1cnc([nH]1)O
Rotational constants A, B, C (GHz): 5.2798, 0.82134, 0.74413
Dipole moment mu (Debye): 2.5331
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.1954
LUMO energy (Hartree): 0.055
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1514.9187
Zero-point vibrational energy (Hartree): 0.135993
Internal energy at 0 K (Hartree): -455.17651
Internal energy at 298.15 K (Hartree): -455.167571
Enthalpy at 298.15 K (Hartree): -455.166627
Free energy at 298.15 K (Hartree): -455.21131
Heat capacity at 298.15 K (cal/mol K): 32.243
Atomization energy at 0 K (kcal/mol): -1658.8740072741
Atomization energy at 298.15 K (kcal/mol): -1668.3732385161
Atomization enthalpy at 298.15 K (kcal/mol): -1677.8561545241
Atomization free energy at 298.15 K (kcal/mol): -1543.9551465591