Molecule SMILES: COc1c(cc[nH]1)N
Rotational constants A, B, C (GHz): 3.18222, 1.99147, 1.31676
Dipole moment mu (Debye): 1.0246
Isotropic polarizability alpha (Bohr^3): 67.88
HOMO energy (Hartree): -0.169
LUMO energy (Hartree): 0.0558
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 925.1972
Zero-point vibrational energy (Hartree): 0.131195
Internal energy at 0 K (Hartree): -379.932554
Internal energy at 298.15 K (Hartree): -379.92422
Enthalpy at 298.15 K (Hartree): -379.923275
Free energy at 298.15 K (Hartree): -379.965654
Heat capacity at 298.15 K (cal/mol K): 30.093
Atomization energy at 0 K (kcal/mol): -1546.313325381
Atomization energy at 298.15 K (kcal/mol): -1555.303646824
Atomization enthalpy at 298.15 K (kcal/mol): -1564.193566827
Atomization free energy at 298.15 K (kcal/mol): -1439.710841443