Molecule SMILES: COc1nc2n(n1)CC2
Rotational constants A, B, C (GHz): 5.57701, 1.1258, 0.95886
Dipole moment mu (Debye): 3.2702
Isotropic polarizability alpha (Bohr^3): 72.61
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 1203.1006
Zero-point vibrational energy (Hartree): 0.126253
Internal energy at 0 K (Hartree): -434.045243
Internal energy at 298.15 K (Hartree): -434.037536
Enthalpy at 298.15 K (Hartree): -434.036592
Free energy at 298.15 K (Hartree): -434.077941
Heat capacity at 298.15 K (cal/mol K): 27.754
Atomization energy at 0 K (kcal/mol): -1564.57446479
Atomization energy at 298.15 K (kcal/mol): -1573.958234376
Atomization enthalpy at 298.15 K (kcal/mol): -1582.848154379
Atomization free energy at 298.15 K (kcal/mol): -1454.9699777961