Molecule SMILES: Cc1c(n[nH]c1OC)N
Rotational constants A, B, C (GHz): 2.9633, 1.28837, 0.95819
Dipole moment mu (Debye): 1.5661
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.1968
LUMO energy (Hartree): 0.0423
HOMO-LUMO gap (Hartree): 0.2391
Electronic spatial extent r2 (Bohr^2): 1235.8091
Zero-point vibrational energy (Hartree): 0.147646
Internal energy at 0 K (Hartree): -435.277986
Internal energy at 298.15 K (Hartree): -435.268214
Enthalpy at 298.15 K (Hartree): -435.26727
Free energy at 298.15 K (Hartree): -435.313012
Heat capacity at 298.15 K (cal/mol K): 34.601
Atomization energy at 0 K (kcal/mol): -1710.2801720631
Atomization energy at 298.15 K (kcal/mol): -1720.145241052
Atomization enthalpy at 298.15 K (kcal/mol): -1730.221153065
Atomization free energy at 298.15 K (kcal/mol): -1588.765564249