Molecule SMILES: OC1CC2(CC3NC23)C1
Rotational constants A, B, C (GHz): 4.51734, 1.00873, 0.9697
Dipole moment mu (Debye): 2.5692
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3063
Electronic spatial extent r2 (Bohr^2): 1269.2126
Zero-point vibrational energy (Hartree): 0.171562
Internal energy at 0 K (Hartree): -403.083644
Internal energy at 298.15 K (Hartree): -403.075561
Enthalpy at 298.15 K (Hartree): -403.074617
Free energy at 298.15 K (Hartree): -403.116266
Heat capacity at 298.15 K (cal/mol K): 32.28
Atomization energy at 0 K (kcal/mol): -1885.5371606731
Atomization energy at 298.15 K (kcal/mol): -1898.240452869
Atomization enthalpy at 298.15 K (kcal/mol): -1909.502356892
Atomization free energy at 298.15 K (kcal/mol): -1749.7592732891