Molecule SMILES: CCOCc1[nH]ccn1
Rotational constants A, B, C (GHz): 5.44213, 0.77939, 0.69243
Dipole moment mu (Debye): 3.3706
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): 0.0395
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 1630.4655
Zero-point vibrational energy (Hartree): 0.160111
Internal energy at 0 K (Hartree): -419.242144
Internal energy at 298.15 K (Hartree): -419.233018
Enthalpy at 298.15 K (Hartree): -419.232074
Free energy at 298.15 K (Hartree): -419.277814
Heat capacity at 298.15 K (cal/mol K): 32.231
Atomization energy at 0 K (kcal/mol): -1836.393165829
Atomization energy at 298.15 K (kcal/mol): -1847.552785885
Atomization enthalpy at 298.15 K (kcal/mol): -1858.221693903
Atomization free energy at 298.15 K (kcal/mol): -1708.905299844