Molecule SMILES: CCOc1c(nc[nH]1)N
Rotational constants A, B, C (GHz): 2.69762, 1.33032, 1.01332
Dipole moment mu (Debye): 3.8213
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.1768
LUMO energy (Hartree): 0.0395
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1205.4349
Zero-point vibrational energy (Hartree): 0.148363
Internal energy at 0 K (Hartree): -435.28891
Internal energy at 298.15 K (Hartree): -435.27974
Enthalpy at 298.15 K (Hartree): -435.278795
Free energy at 298.15 K (Hartree): -435.323342
Heat capacity at 298.15 K (cal/mol K): 33.546
Atomization energy at 0 K (kcal/mol): -1717.135080379
Atomization energy at 298.15 K (kcal/mol): -1727.3779097861
Atomization enthalpy at 298.15 K (kcal/mol): -1737.45319429
Atomization free energy at 298.15 K (kcal/mol): -1595.2477322191