Molecule SMILES: CCOc1[nH]ccn1
Rotational constants A, B, C (GHz): 7.33111, 1.18387, 1.03241
Dipole moment mu (Debye): 2.2496
Isotropic polarizability alpha (Bohr^3): 67.24
HOMO energy (Hartree): -0.1992
LUMO energy (Hartree): 0.0529
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 1125.8902
Zero-point vibrational energy (Hartree): 0.131814
Internal energy at 0 K (Hartree): -379.961042
Internal energy at 298.15 K (Hartree): -379.953334
Enthalpy at 298.15 K (Hartree): -379.95239
Free energy at 298.15 K (Hartree): -379.993683
Heat capacity at 298.15 K (cal/mol K): 27.808
Atomization energy at 0 K (kcal/mol): -1564.189801773
Atomization energy at 298.15 K (kcal/mol): -1573.57294385
Atomization enthalpy at 298.15 K (kcal/mol): -1582.463491362
Atomization free energy at 298.15 K (kcal/mol): -1457.299291204