Molecule SMILES: c1coc2c1[nH]cc2N
Rotational constants A, B, C (GHz): 3.24363, 1.69907, 1.11675
Dipole moment mu (Debye): 2.2097
Isotropic polarizability alpha (Bohr^3): 74.89
HOMO energy (Hartree): -0.1705
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.1922
Electronic spatial extent r2 (Bohr^2): 1015.51
Zero-point vibrational energy (Hartree): 0.115433
Internal energy at 0 K (Hartree): -416.83377
Internal energy at 298.15 K (Hartree): -416.826219
Enthalpy at 298.15 K (Hartree): -416.825275
Free energy at 298.15 K (Hartree): -416.865573
Heat capacity at 298.15 K (cal/mol K): 28.973
Atomization energy at 0 K (kcal/mol): -1580.820045291
Atomization energy at 298.15 K (kcal/mol): -1589.413781046
Atomization enthalpy at 298.15 K (kcal/mol): -1597.710705044
Atomization free energy at 298.15 K (kcal/mol): -1477.647525547