Molecule SMILES: CCC12CC1N1CC21
Rotational constants A, B, C (GHz): 4.13499, 1.60933, 1.43717
Dipole moment mu (Debye): 1.6478
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.287
Electronic spatial extent r2 (Bohr^2): 956.3616
Zero-point vibrational energy (Hartree): 0.165618
Internal energy at 0 K (Hartree): -327.841248
Internal energy at 298.15 K (Hartree): -327.833749
Enthalpy at 298.15 K (Hartree): -327.832805
Free energy at 298.15 K (Hartree): -327.8729
Heat capacity at 298.15 K (cal/mol K): 29.467
Atomization energy at 0 K (kcal/mol): -1773.9553928201
Atomization energy at 298.15 K (kcal/mol): -1786.1365975281
Atomization enthalpy at 298.15 K (kcal/mol): -1796.806133055
Atomization free energy at 298.15 K (kcal/mol): -1646.9519637831