Molecule SMILES: CC12OCC1C2N1CC1
Rotational constants A, B, C (GHz): 2.7617, 1.4021, 1.244
Dipole moment mu (Debye): 1.4229
Isotropic polarizability alpha (Bohr^3): 79.39
HOMO energy (Hartree): -0.2094
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 1119.2815
Zero-point vibrational energy (Hartree): 0.170249
Internal energy at 0 K (Hartree): -403.067039
Internal energy at 298.15 K (Hartree): -403.058448
Enthalpy at 298.15 K (Hartree): -403.057503
Free energy at 298.15 K (Hartree): -403.100825
Heat capacity at 298.15 K (cal/mol K): 32.635
Atomization energy at 0 K (kcal/mol): -1875.1173737281
Atomization energy at 298.15 K (kcal/mol): -1887.501891352
Atomization enthalpy at 298.15 K (kcal/mol): -1898.763167866
Atomization free energy at 298.15 K (kcal/mol): -1740.06990682