Molecule SMILES: c1c2c(no1)OCCN2
Rotational constants A, B, C (GHz): 3.56764, 1.62552, 1.15498
Dipole moment mu (Debye): 5.0839
Isotropic polarizability alpha (Bohr^3): 66.88
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 991.1882
Zero-point vibrational energy (Hartree): 0.116028
Internal energy at 0 K (Hartree): -453.924644
Internal energy at 298.15 K (Hartree): -453.91807
Enthalpy at 298.15 K (Hartree): -453.917125
Free energy at 298.15 K (Hartree): -453.955642
Heat capacity at 298.15 K (cal/mol K): 25.98
Atomization energy at 0 K (kcal/mol): -1501.168445394
Atomization energy at 298.15 K (kcal/mol): -1510.3746299331
Atomization enthalpy at 298.15 K (kcal/mol): -1518.6709264221
Atomization free energy at 298.15 K (kcal/mol): -1397.2347572331