Molecule SMILES: OC12CC1N1CCC21
Rotational constants A, B, C (GHz): 4.17736, 1.93814, 1.72195
Dipole moment mu (Debye): 2.5455
Isotropic polarizability alpha (Bohr^3): 67.11
HOMO energy (Hartree): -0.2103
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.2837
Electronic spatial extent r2 (Bohr^2): 808.5168
Zero-point vibrational energy (Hartree): 0.143095
Internal energy at 0 K (Hartree): -363.780849
Internal energy at 298.15 K (Hartree): -363.774175
Enthalpy at 298.15 K (Hartree): -363.773231
Free energy at 298.15 K (Hartree): -363.811198
Heat capacity at 298.15 K (cal/mol K): 27.099
Atomization energy at 0 K (kcal/mol): -1599.72124388
Atomization energy at 298.15 K (kcal/mol): -1610.642410516
Atomization enthalpy at 298.15 K (kcal/mol): -1620.125954033
Atomization free energy at 298.15 K (kcal/mol): -1485.0151087161