Molecule SMILES: COc1c2n(nn1)CC2
Rotational constants A, B, C (GHz): 4.19886, 1.24764, 0.9798
Dipole moment mu (Debye): 3.6788
Isotropic polarizability alpha (Bohr^3): 73.77
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1177.0452
Zero-point vibrational energy (Hartree): 0.125819
Internal energy at 0 K (Hartree): -434.014586
Internal energy at 298.15 K (Hartree): -434.006837
Enthalpy at 298.15 K (Hartree): -434.005893
Free energy at 298.15 K (Hartree): -434.047347
Heat capacity at 298.15 K (cal/mol K): 27.978
Atomization energy at 0 K (kcal/mol): -1545.3369213771
Atomization energy at 298.15 K (kcal/mol): -1554.6943355851
Atomization enthalpy at 298.15 K (kcal/mol): -1563.584255588
Atomization free energy at 298.15 K (kcal/mol): -1435.77196745