Molecule SMILES: CCC1C2C3C2N2C3C12
Rotational constants A, B, C (GHz): 3.84217, 1.35409, 1.22044
Dipole moment mu (Debye): 1.8971
Isotropic polarizability alpha (Bohr^3): 79.97
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.2976
Electronic spatial extent r2 (Bohr^2): 1095.8371
Zero-point vibrational energy (Hartree): 0.172876
Internal energy at 0 K (Hartree): -365.957753
Internal energy at 298.15 K (Hartree): -365.950417
Enthalpy at 298.15 K (Hartree): -365.949472
Free energy at 298.15 K (Hartree): -365.989628
Heat capacity at 298.15 K (cal/mol K): 29.702
Atomization energy at 0 K (kcal/mol): -1943.2152779171
Atomization energy at 298.15 K (kcal/mol): -1956.3879468451
Atomization enthalpy at 298.15 K (kcal/mol): -1967.649223359
Atomization free energy at 298.15 K (kcal/mol): -1807.2246649821