Molecule SMILES: CC1N2C3C4CCC13C24
Rotational constants A, B, C (GHz): 3.63443, 1.59391, 1.36066
Dipole moment mu (Debye): 1.9129
Isotropic polarizability alpha (Bohr^3): 82.57
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.0875
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 1012.293
Zero-point vibrational energy (Hartree): 0.172992
Internal energy at 0 K (Hartree): -365.911087
Internal energy at 298.15 K (Hartree): -365.904072
Enthalpy at 298.15 K (Hartree): -365.903128
Free energy at 298.15 K (Hartree): -365.942054
Heat capacity at 298.15 K (cal/mol K): 29.347
Atomization energy at 0 K (kcal/mol): -1913.931942923
Atomization energy at 298.15 K (kcal/mol): -1927.30604224
Atomization enthalpy at 298.15 K (kcal/mol): -1938.567946263
Atomization free energy at 298.15 K (kcal/mol): -1777.371551816