Molecule SMILES: Cc1coc2n1cnn2
Rotational constants A, B, C (GHz): 3.39438, 1.7538, 1.16475
Dipole moment mu (Debye): 6.8008
Isotropic polarizability alpha (Bohr^3): 68.05
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 976.2877
Zero-point vibrational energy (Hartree): 0.103246
Internal energy at 0 K (Hartree): -432.881033
Internal energy at 298.15 K (Hartree): -432.874303
Enthalpy at 298.15 K (Hartree): -432.873359
Free energy at 298.15 K (Hartree): -432.912161
Heat capacity at 298.15 K (cal/mol K): 25.619
Atomization energy at 0 K (kcal/mol): -1461.873831814
Atomization energy at 298.15 K (kcal/mol): -1470.093572205
Atomization enthalpy at 298.15 K (kcal/mol): -1477.797500198
Atomization free energy at 298.15 K (kcal/mol): -1364.6551174621