Molecule SMILES: COc1c[nH]c(n1)N
Rotational constants A, B, C (GHz): 4.794, 1.50646, 1.15728
Dipole moment mu (Debye): 2.8024
Isotropic polarizability alpha (Bohr^3): 64.64
HOMO energy (Hartree): -0.1744
LUMO energy (Hartree): 0.0496
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 993.6537
Zero-point vibrational energy (Hartree): 0.120157
Internal energy at 0 K (Hartree): -396.008312
Internal energy at 298.15 K (Hartree): -396.000349
Enthalpy at 298.15 K (Hartree): -395.999405
Free energy at 298.15 K (Hartree): -396.04073
Heat capacity at 298.15 K (cal/mol K): 28.775
Atomization energy at 0 K (kcal/mol): -1445.247980859
Atomization energy at 298.15 K (kcal/mol): -1453.5819278881
Atomization enthalpy at 298.15 K (kcal/mol): -1461.879479395
Atomization free energy at 298.15 K (kcal/mol): -1344.59490975