Molecule SMILES: Cc1nc(c(o1)OC)N
Rotational constants A, B, C (GHz): 2.41675, 1.42601, 0.93863
Dipole moment mu (Debye): 2.6335
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.1844
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 1249.3039
Zero-point vibrational energy (Hartree): 0.135131
Internal energy at 0 K (Hartree): -455.169715
Internal energy at 298.15 K (Hartree): -455.16026
Enthalpy at 298.15 K (Hartree): -455.159316
Free energy at 298.15 K (Hartree): -455.204357
Heat capacity at 298.15 K (cal/mol K): 33.237
Atomization energy at 0 K (kcal/mol): -1654.610083619
Atomization energy at 298.15 K (kcal/mol): -1663.785520217
Atomization enthalpy at 298.15 K (kcal/mol): -1673.268436225
Atomization free energy at 298.15 K (kcal/mol): -1539.592076482