Molecule SMILES: COc1cnc2n1CC2
Rotational constants A, B, C (GHz): 3.85318, 1.28929, 0.98634
Dipole moment mu (Debye): 2.9622
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.1928
LUMO energy (Hartree): 0.0473
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 1182.323
Zero-point vibrational energy (Hartree): 0.137649
Internal energy at 0 K (Hartree): -417.993898
Internal energy at 298.15 K (Hartree): -417.985904
Enthalpy at 298.15 K (Hartree): -417.98496
Free energy at 298.15 K (Hartree): -418.027102
Heat capacity at 298.15 K (cal/mol K): 29.025
Atomization energy at 0 K (kcal/mol): -1680.959186529
Atomization energy at 298.15 K (kcal/mol): -1691.0520412851
Atomization enthalpy at 298.15 K (kcal/mol): -1700.534957293
Atomization free energy at 298.15 K (kcal/mol): -1565.2948451221