Molecule SMILES: CCOc1c[nH]nc1N
Rotational constants A, B, C (GHz): 3.30902, 1.06213, 0.81306
Dipole moment mu (Debye): 2.7497
Isotropic polarizability alpha (Bohr^3): 75.75
HOMO energy (Hartree): -0.1846
LUMO energy (Hartree): 0.0401
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1396.5704
Zero-point vibrational energy (Hartree): 0.148255
Internal energy at 0 K (Hartree): -435.2749
Internal energy at 298.15 K (Hartree): -435.265486
Enthalpy at 298.15 K (Hartree): -435.264542
Free energy at 298.15 K (Hartree): -435.309493
Heat capacity at 298.15 K (cal/mol K): 33.932
Atomization energy at 0 K (kcal/mol): -1708.343679289
Atomization energy at 298.15 K (kcal/mol): -1718.4333965
Atomization enthalpy at 298.15 K (kcal/mol): -1728.509308513
Atomization free energy at 298.15 K (kcal/mol): -1586.5573600781