Molecule SMILES: CC1C2C3N4CCC13C24
Rotational constants A, B, C (GHz): 3.62944, 1.60038, 1.36391
Dipole moment mu (Debye): 1.6803
Isotropic polarizability alpha (Bohr^3): 82.3
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 1008.8701
Zero-point vibrational energy (Hartree): 0.173098
Internal energy at 0 K (Hartree): -365.910181
Internal energy at 298.15 K (Hartree): -365.903212
Enthalpy at 298.15 K (Hartree): -365.902268
Free energy at 298.15 K (Hartree): -365.94111
Heat capacity at 298.15 K (cal/mol K): 29.215
Atomization energy at 0 K (kcal/mol): -1913.363419769
Atomization energy at 298.15 K (kcal/mol): -1926.7663845
Atomization enthalpy at 298.15 K (kcal/mol): -1938.028288523
Atomization free energy at 298.15 K (kcal/mol): -1776.77918332