Molecule SMILES: COc1nnc(o1)OC
Rotational constants A, B, C (GHz): 6.80088, 0.91839, 0.81749
Dipole moment mu (Debye): 0.804
Isotropic polarizability alpha (Bohr^3): 64.39
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1365.7678
Zero-point vibrational energy (Hartree): 0.112162
Internal energy at 0 K (Hartree): -491.079315
Internal energy at 298.15 K (Hartree): -491.070723
Enthalpy at 298.15 K (Hartree): -491.069779
Free energy at 298.15 K (Hartree): -491.113126
Heat capacity at 298.15 K (cal/mol K): 29.385
Atomization energy at 0 K (kcal/mol): -1461.55003717
Atomization energy at 298.15 K (kcal/mol): -1469.489281038
Atomization enthalpy at 298.15 K (kcal/mol): -1477.786205036
Atomization free energy at 298.15 K (kcal/mol): -1359.125508154