Molecule SMILES: CC12CC3C4CC1C4N23
Rotational constants A, B, C (GHz): 2.99033, 1.92687, 1.74216
Dipole moment mu (Debye): 1.6541
Isotropic polarizability alpha (Bohr^3): 80.48
HOMO energy (Hartree): -0.2097
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.2843
Electronic spatial extent r2 (Bohr^2): 902.8537
Zero-point vibrational energy (Hartree): 0.173575
Internal energy at 0 K (Hartree): -365.941505
Internal energy at 298.15 K (Hartree): -365.934871
Enthalpy at 298.15 K (Hartree): -365.933927
Free energy at 298.15 K (Hartree): -365.971919
Heat capacity at 298.15 K (cal/mol K): 28.709
Atomization energy at 0 K (kcal/mol): -1933.0195116851
Atomization energy at 298.15 K (kcal/mol): -1946.6326919311
Atomization enthalpy at 298.15 K (kcal/mol): -1957.894595954
Atomization free energy at 298.15 K (kcal/mol): -1796.1121081011