Molecule SMILES: COc1[nH]c(cn1)N
Rotational constants A, B, C (GHz): 6.83515, 1.30715, 1.11
Dipole moment mu (Debye): 1.8658
Isotropic polarizability alpha (Bohr^3): 64.18
HOMO energy (Hartree): -0.186
LUMO energy (Hartree): 0.0568
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 1037.0796
Zero-point vibrational energy (Hartree): 0.120367
Internal energy at 0 K (Hartree): -396.006463
Internal energy at 298.15 K (Hartree): -395.998483
Enthalpy at 298.15 K (Hartree): -395.997539
Free energy at 298.15 K (Hartree): -396.038897
Heat capacity at 298.15 K (cal/mol K): 28.421
Atomization energy at 0 K (kcal/mol): -1444.087716718
Atomization energy at 298.15 K (kcal/mol): -1452.410996094
Atomization enthalpy at 298.15 K (kcal/mol): -1460.708547601
Atomization free energy at 298.15 K (kcal/mol): -1343.4446857531