Molecule SMILES: CCOc1c(n[nH]n1)N
Rotational constants A, B, C (GHz): 3.36105, 1.0873, 0.8309
Dipole moment mu (Debye): 1.3762
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.1975
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1359.5269
Zero-point vibrational energy (Hartree): 0.136671
Internal energy at 0 K (Hartree): -451.324369
Internal energy at 298.15 K (Hartree): -451.315019
Enthalpy at 298.15 K (Hartree): -451.314075
Free energy at 298.15 K (Hartree): -451.359134
Heat capacity at 298.15 K (cal/mol K): 32.789
Atomization energy at 0 K (kcal/mol): -1590.781750666
Atomization energy at 298.15 K (kcal/mol): -1600.0224482
Atomization enthalpy at 298.15 K (kcal/mol): -1609.505364208
Atomization free energy at 298.15 K (kcal/mol): -1475.48073697