Molecule SMILES: COc1c[nH]cc1N
Rotational constants A, B, C (GHz): 3.24222, 1.9396, 1.2254
Dipole moment mu (Debye): 2.1387
Isotropic polarizability alpha (Bohr^3): 67.97
HOMO energy (Hartree): -0.1718
LUMO energy (Hartree): 0.0583
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 958.1946
Zero-point vibrational energy (Hartree): 0.131155
Internal energy at 0 K (Hartree): -379.932234
Internal energy at 298.15 K (Hartree): -379.923796
Enthalpy at 298.15 K (Hartree): -379.922852
Free energy at 298.15 K (Hartree): -379.965001
Heat capacity at 298.15 K (cal/mol K): 30.485
Atomization energy at 0 K (kcal/mol): -1546.112522501
Atomization energy at 298.15 K (kcal/mol): -1555.037583008
Atomization enthalpy at 298.15 K (kcal/mol): -1563.92813052
Atomization free energy at 298.15 K (kcal/mol): -1439.301078066