Molecule SMILES: Cc1coc2c1cn[nH]2
Rotational constants A, B, C (GHz): 3.41379, 1.60213, 1.09781
Dipole moment mu (Debye): 1.7578
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1039.6288
Zero-point vibrational energy (Hartree): 0.115511
Internal energy at 0 K (Hartree): -416.82886
Internal energy at 298.15 K (Hartree): -416.821767
Enthalpy at 298.15 K (Hartree): -416.820823
Free energy at 298.15 K (Hartree): -416.860248
Heat capacity at 298.15 K (cal/mol K): 27.29
Atomization energy at 0 K (kcal/mol): -1577.7389761011
Atomization energy at 298.15 K (kcal/mol): -1586.6201109781
Atomization enthalpy at 298.15 K (kcal/mol): -1594.917034976
Atomization free energy at 298.15 K (kcal/mol): -1474.306040122