Molecule SMILES: Cn1c(ccc1OC)N
Rotational constants A, B, C (GHz): 3.29588, 1.25603, 0.92407
Dipole moment mu (Debye): 0.4057
Isotropic polarizability alpha (Bohr^3): 80.44
HOMO energy (Hartree): -0.1679
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 1268.2076
Zero-point vibrational energy (Hartree): 0.159357
Internal energy at 0 K (Hartree): -419.224688
Internal energy at 298.15 K (Hartree): -419.214926
Enthalpy at 298.15 K (Hartree): -419.213982
Free energy at 298.15 K (Hartree): -419.259511
Heat capacity at 298.15 K (cal/mol K): 34.993
Atomization energy at 0 K (kcal/mol): -1825.4393687251
Atomization energy at 298.15 K (kcal/mol): -1836.1998930571
Atomization enthalpy at 298.15 K (kcal/mol): -1846.868801075
Atomization free energy at 298.15 K (kcal/mol): -1697.4200026171