Molecule SMILES: C1CC23CC1OCC2N3
Rotational constants A, B, C (GHz): 2.36763, 2.18788, 1.53147
Dipole moment mu (Debye): 1.1455
Isotropic polarizability alpha (Bohr^3): 76.94
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 933.808
Zero-point vibrational energy (Hartree): 0.175262
Internal energy at 0 K (Hartree): -403.11551
Internal energy at 298.15 K (Hartree): -403.108795
Enthalpy at 298.15 K (Hartree): -403.10785
Free energy at 298.15 K (Hartree): -403.146105
Heat capacity at 298.15 K (cal/mol K): 28.987
Atomization energy at 0 K (kcal/mol): -1905.533362467
Atomization energy at 298.15 K (kcal/mol): -1919.0950869751
Atomization enthalpy at 298.15 K (kcal/mol): -1930.356363489
Atomization free energy at 298.15 K (kcal/mol): -1768.48351434