Molecule SMILES: Cc1c(coc1NC)N
Rotational constants A, B, C (GHz): 3.09854, 1.22166, 0.90135
Dipole moment mu (Debye): 1.0631
Isotropic polarizability alpha (Bohr^3): 81.24
HOMO energy (Hartree): -0.1641
LUMO energy (Hartree): 0.0529
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1306.1088
Zero-point vibrational energy (Hartree): 0.159167
Internal energy at 0 K (Hartree): -419.226451
Internal energy at 298.15 K (Hartree): -419.216586
Enthalpy at 298.15 K (Hartree): -419.215642
Free energy at 298.15 K (Hartree): -419.261274
Heat capacity at 298.15 K (cal/mol K): 35.762
Atomization energy at 0 K (kcal/mol): -1826.545667092
Atomization energy at 298.15 K (kcal/mol): -1837.2415579971
Atomization enthalpy at 298.15 K (kcal/mol): -1847.910466015
Atomization free energy at 298.15 K (kcal/mol): -1698.5263009841