Molecule SMILES: COc1cc(n[nH]1)N
Rotational constants A, B, C (GHz): 5.42387, 1.38182, 1.11085
Dipole moment mu (Debye): 2.6866
Isotropic polarizability alpha (Bohr^3): 64.11
HOMO energy (Hartree): -0.1932
LUMO energy (Hartree): 0.0534
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 1027.4446
Zero-point vibrational energy (Hartree): 0.120353
Internal energy at 0 K (Hartree): -395.988312
Internal energy at 298.15 K (Hartree): -395.98042
Enthalpy at 298.15 K (Hartree): -395.979475
Free energy at 298.15 K (Hartree): -396.020436
Heat capacity at 298.15 K (cal/mol K): 28.701
Atomization energy at 0 K (kcal/mol): -1432.6978008591
Atomization energy at 298.15 K (kcal/mol): -1441.076301027
Atomization enthalpy at 298.15 K (kcal/mol): -1449.373225025
Atomization free energy at 298.15 K (kcal/mol): -1331.8602421041