Molecule SMILES: C1NC11CC2(CCO2)C1
Rotational constants A, B, C (GHz): 4.64597, 1.01682, 0.98462
Dipole moment mu (Debye): 1.3813
Isotropic polarizability alpha (Bohr^3): 79.57
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 1274.9636
Zero-point vibrational energy (Hartree): 0.17121
Internal energy at 0 K (Hartree): -403.090659
Internal energy at 298.15 K (Hartree): -403.082441
Enthalpy at 298.15 K (Hartree): -403.081497
Free energy at 298.15 K (Hartree): -403.124141
Heat capacity at 298.15 K (cal/mol K): 31.722
Atomization energy at 0 K (kcal/mol): -1889.9391363081
Atomization energy at 298.15 K (kcal/mol): -1902.5577147891
Atomization enthalpy at 298.15 K (kcal/mol): -1913.819618812
Atomization free energy at 298.15 K (kcal/mol): -1754.700906664