Molecule SMILES: OC12CC1N1C3CC1C23
Rotational constants A, B, C (GHz): 3.71876, 1.61626, 1.42501
Dipole moment mu (Debye): 1.333
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.2874
Electronic spatial extent r2 (Bohr^2): 943.8169
Zero-point vibrational energy (Hartree): 0.149235
Internal energy at 0 K (Hartree): -401.850132
Internal energy at 298.15 K (Hartree): -401.843494
Enthalpy at 298.15 K (Hartree): -401.842549
Free energy at 298.15 K (Hartree): -401.880618
Heat capacity at 298.15 K (cal/mol K): 28.452
Atomization energy at 0 K (kcal/mol): -1739.348898979
Atomization energy at 298.15 K (kcal/mol): -1751.1818361921
Atomization enthalpy at 298.15 K (kcal/mol): -1761.257120696
Atomization free energy at 298.15 K (kcal/mol): -1615.6016141431