Molecule SMILES: CC1N2C3CCC1(C)C23
Rotational constants A, B, C (GHz): 2.08557, 1.87756, 1.62918
Dipole moment mu (Debye): 1.7386
Isotropic polarizability alpha (Bohr^3): 84.22
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 1022.5914
Zero-point vibrational energy (Hartree): 0.195673
Internal energy at 0 K (Hartree): -367.188064
Internal energy at 298.15 K (Hartree): -367.179871
Enthalpy at 298.15 K (Hartree): -367.178927
Free energy at 298.15 K (Hartree): -367.220019
Heat capacity at 298.15 K (cal/mol K): 33.371
Atomization energy at 0 K (kcal/mol): -2087.394883302
Atomization energy at 298.15 K (kcal/mol): -2101.806882505
Atomization enthalpy at 298.15 K (kcal/mol): -2114.254778538
Atomization free energy at 298.15 K (kcal/mol): -1938.083509315