Molecule SMILES: OC12CC1C1CN1CC2
Rotational constants A, B, C (GHz): 2.89927, 1.59277, 1.28295
Dipole moment mu (Debye): 2.2612
Isotropic polarizability alpha (Bohr^3): 77.52
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.2882
Electronic spatial extent r2 (Bohr^2): 1038.9145
Zero-point vibrational energy (Hartree): 0.172932
Internal energy at 0 K (Hartree): -403.107785
Internal energy at 298.15 K (Hartree): -403.100177
Enthalpy at 298.15 K (Hartree): -403.099232
Free energy at 298.15 K (Hartree): -403.139244
Heat capacity at 298.15 K (cal/mol K): 31.741
Atomization energy at 0 K (kcal/mol): -1900.685855442
Atomization energy at 298.15 K (kcal/mol): -1913.6872144131
Atomization enthalpy at 298.15 K (kcal/mol): -1924.948490927
Atomization free energy at 298.15 K (kcal/mol): -1764.1781750911