Molecule SMILES: Cc1c(nn(n1)C)OC
Rotational constants A, B, C (GHz): 2.31107, 1.49632, 0.92409
Dipole moment mu (Debye): 1.0882
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1271.8143
Zero-point vibrational energy (Hartree): 0.147122
Internal energy at 0 K (Hartree): -435.274613
Internal energy at 298.15 K (Hartree): -435.264895
Enthalpy at 298.15 K (Hartree): -435.263951
Free energy at 298.15 K (Hartree): -435.3105
Heat capacity at 298.15 K (cal/mol K): 32.919
Atomization energy at 0 K (kcal/mol): -1708.163584206
Atomization energy at 298.15 K (kcal/mol): -1718.0625386811
Atomization enthalpy at 298.15 K (kcal/mol): -1728.1384506941
Atomization free energy at 298.15 K (kcal/mol): -1587.189261641