Molecule SMILES: CCOc1coc(n1)N
Rotational constants A, B, C (GHz): 4.78443, 0.88774, 0.7564
Dipole moment mu (Debye): 1.859
Isotropic polarizability alpha (Bohr^3): 72.61
HOMO energy (Hartree): -0.1875
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1480.4775
Zero-point vibrational energy (Hartree): 0.135955
Internal energy at 0 K (Hartree): -455.175652
Internal energy at 298.15 K (Hartree): -455.166676
Enthalpy at 298.15 K (Hartree): -455.165732
Free energy at 298.15 K (Hartree): -455.210253
Heat capacity at 298.15 K (cal/mol K): 32.426
Atomization energy at 0 K (kcal/mol): -1658.3356045521
Atomization energy at 298.15 K (kcal/mol): -1667.8116179611
Atomization enthalpy at 298.15 K (kcal/mol): -1677.294533969
Atomization free energy at 298.15 K (kcal/mol): -1543.291869546