Molecule SMILES: Cn1c(ccn1)OC
Rotational constants A, B, C (GHz): 3.49061, 1.96074, 1.27589
Dipole moment mu (Debye): 2.9766
Isotropic polarizability alpha (Bohr^3): 67.72
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): 0.0399
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 936.3624
Zero-point vibrational energy (Hartree): 0.131349
Internal energy at 0 K (Hartree): -379.93153
Internal energy at 298.15 K (Hartree): -379.923482
Enthalpy at 298.15 K (Hartree): -379.922538
Free energy at 298.15 K (Hartree): -379.964836
Heat capacity at 298.15 K (cal/mol K): 27.961
Atomization energy at 0 K (kcal/mol): -1545.6707561651
Atomization energy at 298.15 K (kcal/mol): -1554.840545182
Atomization enthalpy at 298.15 K (kcal/mol): -1563.731092694
Atomization free energy at 298.15 K (kcal/mol): -1439.1975390811