Molecule SMILES: Cn1c(c(cn1)OC)N
Rotational constants A, B, C (GHz): 3.31285, 1.24684, 0.9195
Dipole moment mu (Debye): 2.1056
Isotropic polarizability alpha (Bohr^3): 77
HOMO energy (Hartree): -0.1898
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1264.5799
Zero-point vibrational energy (Hartree): 0.148094
Internal energy at 0 K (Hartree): -435.265905
Internal energy at 298.15 K (Hartree): -435.256351
Enthalpy at 298.15 K (Hartree): -435.255406
Free energy at 298.15 K (Hartree): -435.300673
Heat capacity at 298.15 K (cal/mol K): 33.59
Atomization energy at 0 K (kcal/mol): -1702.699235834
Atomization energy at 298.15 K (kcal/mol): -1712.701101785
Atomization enthalpy at 298.15 K (kcal/mol): -1722.776386289
Atomization free energy at 298.15 K (kcal/mol): -1581.022730698