Molecule SMILES: COC12CC1N1CC21
Rotational constants A, B, C (GHz): 4.4111, 1.69959, 1.52516
Dipole moment mu (Debye): 2.3806
Isotropic polarizability alpha (Bohr^3): 67.76
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.29
Electronic spatial extent r2 (Bohr^2): 884.2778
Zero-point vibrational energy (Hartree): 0.141355
Internal energy at 0 K (Hartree): -363.75257
Internal energy at 298.15 K (Hartree): -363.745267
Enthalpy at 298.15 K (Hartree): -363.744323
Free energy at 298.15 K (Hartree): -363.784085
Heat capacity at 298.15 K (cal/mol K): 28.045
Atomization energy at 0 K (kcal/mol): -1581.975916869
Atomization energy at 298.15 K (kcal/mol): -1592.502380344
Atomization enthalpy at 298.15 K (kcal/mol): -1601.985923861
Atomization free energy at 298.15 K (kcal/mol): -1468.001457199