Molecule SMILES: COc1c(cccn1)N
Rotational constants A, B, C (GHz): 2.58425, 1.644, 1.01211
Dipole moment mu (Debye): 1.7818
Isotropic polarizability alpha (Bohr^3): 81.03
HOMO energy (Hartree): -0.1954
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.1939
Electronic spatial extent r2 (Bohr^2): 1142.8503
Zero-point vibrational energy (Hartree): 0.138153
Internal energy at 0 K (Hartree): -418.069694
Internal energy at 298.15 K (Hartree): -418.061541
Enthalpy at 298.15 K (Hartree): -418.060597
Free energy at 298.15 K (Hartree): -418.102239
Heat capacity at 298.15 K (cal/mol K): 31.071
Atomization energy at 0 K (kcal/mol): -1728.5218586931
Atomization energy at 298.15 K (kcal/mol): -1738.514939518
Atomization enthalpy at 298.15 K (kcal/mol): -1747.997855526
Atomization free energy at 298.15 K (kcal/mol): -1612.443988855