Molecule SMILES: CCC1CCC1N1CC1
Rotational constants A, B, C (GHz): 2.65691, 1.09578, 0.85795
Dipole moment mu (Debye): 1.0172
Isotropic polarizability alpha (Bohr^3): 90.43
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1463.0305
Zero-point vibrational energy (Hartree): 0.217536
Internal energy at 0 K (Hartree): -368.374537
Internal energy at 298.15 K (Hartree): -368.364942
Enthalpy at 298.15 K (Hartree): -368.363998
Free energy at 298.15 K (Hartree): -368.409304
Heat capacity at 298.15 K (cal/mol K): 36.311
Atomization energy at 0 K (kcal/mol): -2204.065749145
Atomization energy at 298.15 K (kcal/mol): -2219.3750862181
Atomization enthalpy at 298.15 K (kcal/mol): -2233.008974261
Atomization free energy at 298.15 K (kcal/mol): -2043.1479686941