Molecule SMILES: CC12C3CC4CC1C4N23
Rotational constants A, B, C (GHz): 2.98732, 1.87185, 1.5953
Dipole moment mu (Debye): 1.6425
Isotropic polarizability alpha (Bohr^3): 80.82
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 938.5
Zero-point vibrational energy (Hartree): 0.173926
Internal energy at 0 K (Hartree): -365.975384
Internal energy at 298.15 K (Hartree): -365.968534
Enthalpy at 298.15 K (Hartree): -365.96759
Free energy at 298.15 K (Hartree): -366.006117
Heat capacity at 298.15 K (cal/mol K): 28.976
Atomization energy at 0 K (kcal/mol): -1954.2788890961
Atomization energy at 298.15 K (kcal/mol): -1967.7565273981
Atomization enthalpy at 298.15 K (kcal/mol): -1979.018431421
Atomization free energy at 298.15 K (kcal/mol): -1817.5716608831