Molecule SMILES: CC12COC1CC1NC21
Rotational constants A, B, C (GHz): 2.38154, 1.81664, 1.55069
Dipole moment mu (Debye): 3.121
Isotropic polarizability alpha (Bohr^3): 77.4
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 984.5249
Zero-point vibrational energy (Hartree): 0.172876
Internal energy at 0 K (Hartree): -403.117898
Internal energy at 298.15 K (Hartree): -403.110297
Enthalpy at 298.15 K (Hartree): -403.109352
Free energy at 298.15 K (Hartree): -403.14957
Heat capacity at 298.15 K (cal/mol K): 30.754
Atomization energy at 0 K (kcal/mol): -1907.0318539591
Atomization energy at 298.15 K (kcal/mol): -1920.037605493
Atomization enthalpy at 298.15 K (kcal/mol): -1931.298882007
Atomization free energy at 298.15 K (kcal/mol): -1770.657833025