Molecule SMILES: c1[nH]c2c(n1)OCCN2
Rotational constants A, B, C (GHz): 3.50476, 1.67001, 1.17306
Dipole moment mu (Debye): 4.4494
Isotropic polarizability alpha (Bohr^3): 70.57
HOMO energy (Hartree): -0.183
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 995.1882
Zero-point vibrational energy (Hartree): 0.129171
Internal energy at 0 K (Hartree): -434.091369
Internal energy at 298.15 K (Hartree): -434.084644
Enthalpy at 298.15 K (Hartree): -434.083699
Free energy at 298.15 K (Hartree): -434.122353
Heat capacity at 298.15 K (cal/mol K): 26.897
Atomization energy at 0 K (kcal/mol): -1593.518944924
Atomization energy at 298.15 K (kcal/mol): -1603.518928348
Atomization enthalpy at 298.15 K (kcal/mol): -1612.408220842
Atomization free energy at 298.15 K (kcal/mol): -1482.8389075041