Molecule SMILES: c1coc2c1c(n[nH]2)N
Rotational constants A, B, C (GHz): 3.59955, 1.61241, 1.11536
Dipole moment mu (Debye): 1.4518
Isotropic polarizability alpha (Bohr^3): 69.25
HOMO energy (Hartree): -0.1966
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 999.2945
Zero-point vibrational energy (Hartree): 0.104177
Internal energy at 0 K (Hartree): -432.879831
Internal energy at 298.15 K (Hartree): -432.872649
Enthalpy at 298.15 K (Hartree): -432.871704
Free energy at 298.15 K (Hartree): -432.911351
Heat capacity at 298.15 K (cal/mol K): 27.471
Atomization energy at 0 K (kcal/mol): -1461.119565996
Atomization energy at 298.15 K (kcal/mol): -1469.055672319
Atomization enthalpy at 298.15 K (kcal/mol): -1476.758972803
Atomization free energy at 298.15 K (kcal/mol): -1364.146835172