Molecule SMILES: CCOc1c(cn[nH]1)N
Rotational constants A, B, C (GHz): 3.23085, 1.11378, 0.85863
Dipole moment mu (Debye): 2.33
Isotropic polarizability alpha (Bohr^3): 75.42
HOMO energy (Hartree): -0.2011
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.2391
Electronic spatial extent r2 (Bohr^2): 1344.7031
Zero-point vibrational energy (Hartree): 0.148611
Internal energy at 0 K (Hartree): -435.269389
Internal energy at 298.15 K (Hartree): -435.260044
Enthalpy at 298.15 K (Hartree): -435.2591
Free energy at 298.15 K (Hartree): -435.304676
Heat capacity at 298.15 K (cal/mol K): 33.279
Atomization energy at 0 K (kcal/mol): -1704.88547719
Atomization energy at 298.15 K (kcal/mol): -1715.018492522
Atomization enthalpy at 298.15 K (kcal/mol): -1725.094404535
Atomization free energy at 298.15 K (kcal/mol): -1583.534649225