Molecule SMILES: OCC12CN1CC1NC21
Rotational constants A, B, C (GHz): 2.74109, 1.48375, 1.35074
Dipole moment mu (Debye): 1.6314
Isotropic polarizability alpha (Bohr^3): 73.93
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 1041.0923
Zero-point vibrational energy (Hartree): 0.16135
Internal energy at 0 K (Hartree): -419.150791
Internal energy at 298.15 K (Hartree): -419.143047
Enthalpy at 298.15 K (Hartree): -419.142102
Free energy at 298.15 K (Hartree): -419.183129
Heat capacity at 298.15 K (cal/mol K): 30.8
Atomization energy at 0 K (kcal/mol): -1779.0683361521
Atomization energy at 298.15 K (kcal/mol): -1791.095173646
Atomization enthalpy at 298.15 K (kcal/mol): -1801.763454155
Atomization free energy at 298.15 K (kcal/mol): -1649.4896101791