Molecule SMILES: CN1CC2(O)C3NC2C13
Rotational constants A, B, C (GHz): 3.1138, 1.62595, 1.27207
Dipole moment mu (Debye): 1.9017
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2093
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 1023.8114
Zero-point vibrational energy (Hartree): 0.161008
Internal energy at 0 K (Hartree): -419.129136
Internal energy at 298.15 K (Hartree): -419.12171
Enthalpy at 298.15 K (Hartree): -419.120765
Free energy at 298.15 K (Hartree): -419.160588
Heat capacity at 298.15 K (cal/mol K): 30.423
Atomization energy at 0 K (kcal/mol): -1765.4796287571
Atomization energy at 298.15 K (kcal/mol): -1777.706014113
Atomization enthalpy at 298.15 K (kcal/mol): -1788.374294622
Atomization free energy at 298.15 K (kcal/mol): -1635.34492981