Molecule SMILES: CNc1cc([nH]n1)OC
Rotational constants A, B, C (GHz): 3.48075, 1.02797, 0.80771
Dipole moment mu (Debye): 2.515
Isotropic polarizability alpha (Bohr^3): 76.17
HOMO energy (Hartree): -0.1839
LUMO energy (Hartree): 0.0525
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 1408.6164
Zero-point vibrational energy (Hartree): 0.148403
Internal energy at 0 K (Hartree): -435.26931
Internal energy at 298.15 K (Hartree): -435.259929
Enthalpy at 298.15 K (Hartree): -435.258985
Free energy at 298.15 K (Hartree): -435.303905
Heat capacity at 298.15 K (cal/mol K): 33.411
Atomization energy at 0 K (kcal/mol): -1704.835903979
Atomization energy at 298.15 K (kcal/mol): -1714.946328987
Atomization enthalpy at 298.15 K (kcal/mol): -1725.022241
Atomization free energy at 298.15 K (kcal/mol): -1583.050839786