Molecule SMILES: COc1ccccn1
Rotational constants A, B, C (GHz): 5.20355, 1.65283, 1.26434
Dipole moment mu (Debye): 0.6063
Isotropic polarizability alpha (Bohr^3): 71.12
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 929.069
Zero-point vibrational energy (Hartree): 0.121284
Internal energy at 0 K (Hartree): -362.724946
Internal energy at 298.15 K (Hartree): -362.718174
Enthalpy at 298.15 K (Hartree): -362.71723
Free energy at 298.15 K (Hartree): -362.755961
Heat capacity at 298.15 K (cal/mol K): 25.247
Atomization energy at 0 K (kcal/mol): -1564.984228167
Atomization energy at 298.15 K (kcal/mol): -1574.066793433
Atomization enthalpy at 298.15 K (kcal/mol): -1582.36434494
Atomization free energy at 298.15 K (kcal/mol): -1464.066975769