Molecule SMILES: CCC1N2C3CC1(O)C23
Rotational constants A, B, C (GHz): 2.64503, 1.44537, 1.19095
Dipole moment mu (Debye): 2.2886
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 1134.9327
Zero-point vibrational energy (Hartree): 0.170859
Internal energy at 0 K (Hartree): -403.083878
Internal energy at 298.15 K (Hartree): -403.075528
Enthalpy at 298.15 K (Hartree): -403.074584
Free energy at 298.15 K (Hartree): -403.116649
Heat capacity at 298.15 K (cal/mol K): 32.864
Atomization energy at 0 K (kcal/mol): -1885.6839977791
Atomization energy at 298.15 K (kcal/mol): -1898.2197450721
Atomization enthalpy at 298.15 K (kcal/mol): -1909.481649095
Atomization free energy at 298.15 K (kcal/mol): -1749.999609236