Molecule SMILES: c1cn2c(coc2n1)O
Rotational constants A, B, C (GHz): 3.42174, 1.79795, 1.17864
Dipole moment mu (Debye): 4.88
Isotropic polarizability alpha (Bohr^3): 64.82
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 938.4045
Zero-point vibrational energy (Hartree): 0.091576
Internal energy at 0 K (Hartree): -452.768706
Internal energy at 298.15 K (Hartree): -452.762101
Enthalpy at 298.15 K (Hartree): -452.761157
Free energy at 298.15 K (Hartree): -452.799559
Heat capacity at 298.15 K (cal/mol K): 25.674
Atomization energy at 0 K (kcal/mol): -1403.6585668661
Atomization energy at 298.15 K (kcal/mol): -1411.068193138
Atomization enthalpy at 298.15 K (kcal/mol): -1418.179125126
Atomization free energy at 298.15 K (kcal/mol): -1313.004851672