Molecule SMILES: Cc1cn(c(c1O)N)C
Rotational constants A, B, C (GHz): 2.42423, 1.51671, 0.94862
Dipole moment mu (Debye): 0.5071
Isotropic polarizability alpha (Bohr^3): 80.93
HOMO energy (Hartree): -0.174
LUMO energy (Hartree): 0.0548
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1243.4172
Zero-point vibrational energy (Hartree): 0.158252
Internal energy at 0 K (Hartree): -419.236438
Internal energy at 298.15 K (Hartree): -419.22597
Enthalpy at 298.15 K (Hartree): -419.225025
Free energy at 298.15 K (Hartree): -419.272014
Heat capacity at 298.15 K (cal/mol K): 36.795
Atomization energy at 0 K (kcal/mol): -1832.8125994751
Atomization energy at 298.15 K (kcal/mol): -1843.1301024531
Atomization enthalpy at 298.15 K (kcal/mol): -1853.798382962
Atomization free energy at 298.15 K (kcal/mol): -1705.265747644