Molecule SMILES: CC1N2C3CCC1(O)C23
Rotational constants A, B, C (GHz): 2.0875, 1.91979, 1.65119
Dipole moment mu (Debye): 2.4432
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.284
Electronic spatial extent r2 (Bohr^2): 976.1563
Zero-point vibrational energy (Hartree): 0.171854
Internal energy at 0 K (Hartree): -403.112904
Internal energy at 298.15 K (Hartree): -403.104869
Enthalpy at 298.15 K (Hartree): -403.103925
Free energy at 298.15 K (Hartree): -403.144794
Heat capacity at 298.15 K (cal/mol K): 32.358
Atomization energy at 0 K (kcal/mol): -1903.8980740131
Atomization energy at 298.15 K (kcal/mol): -1916.6314866411
Atomization enthalpy at 298.15 K (kcal/mol): -1927.893390664
Atomization free energy at 298.15 K (kcal/mol): -1767.660850041