Molecule SMILES: Cn1cc(cc1N)OC
Rotational constants A, B, C (GHz): 3.55951, 1.07906, 0.83984
Dipole moment mu (Debye): 2.0204
Isotropic polarizability alpha (Bohr^3): 81.34
HOMO energy (Hartree): -0.1705
LUMO energy (Hartree): 0.0524
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1377.8971
Zero-point vibrational energy (Hartree): 0.159114
Internal energy at 0 K (Hartree): -419.220382
Internal energy at 298.15 K (Hartree): -419.21059
Enthalpy at 298.15 K (Hartree): -419.209646
Free energy at 298.15 K (Hartree): -419.255371
Heat capacity at 298.15 K (cal/mol K): 35.153
Atomization energy at 0 K (kcal/mol): -1822.737314971
Atomization energy at 298.15 K (kcal/mol): -1833.4790140331
Atomization enthalpy at 298.15 K (kcal/mol): -1844.147922051
Atomization free energy at 298.15 K (kcal/mol): -1694.822115357