Molecule SMILES: c1coc2c1oc(n2)N
Rotational constants A, B, C (GHz): 5.41988, 1.35141, 1.08272
Dipole moment mu (Debye): 2.5338
Isotropic polarizability alpha (Bohr^3): 67.57
HOMO energy (Hartree): -0.1894
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 1017.6322
Zero-point vibrational energy (Hartree): 0.092097
Internal energy at 0 K (Hartree): -452.773248
Internal energy at 298.15 K (Hartree): -452.766653
Enthalpy at 298.15 K (Hartree): -452.765709
Free energy at 298.15 K (Hartree): -452.80407
Heat capacity at 298.15 K (cal/mol K): 25.76
Atomization energy at 0 K (kcal/mol): -1406.508712744
Atomization energy at 298.15 K (kcal/mol): -1413.924614106
Atomization enthalpy at 298.15 K (kcal/mol): -1421.035546094
Atomization free energy at 298.15 K (kcal/mol): -1315.835544771