Molecule SMILES: C1C2OC11C3NC3CC21
Rotational constants A, B, C (GHz): 3.45941, 1.68375, 1.49328
Dipole moment mu (Debye): 2.3068
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0558
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 922.0249
Zero-point vibrational energy (Hartree): 0.149851
Internal energy at 0 K (Hartree): -401.820957
Internal energy at 298.15 K (Hartree): -401.814609
Enthalpy at 298.15 K (Hartree): -401.813664
Free energy at 298.15 K (Hartree): -401.85125
Heat capacity at 298.15 K (cal/mol K): 27.513
Atomization energy at 0 K (kcal/mol): -1721.0413239041
Atomization energy at 298.15 K (kcal/mol): -1733.056238727
Atomization enthalpy at 298.15 K (kcal/mol): -1743.131523231
Atomization free energy at 298.15 K (kcal/mol): -1597.172929831