Molecule SMILES: CCC1C2C3C4C3N2C14
Rotational constants A, B, C (GHz): 4.06601, 1.28658, 1.27027
Dipole moment mu (Debye): 1.8442
Isotropic polarizability alpha (Bohr^3): 80.47
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.2927
Electronic spatial extent r2 (Bohr^2): 1092.7495
Zero-point vibrational energy (Hartree): 0.17259
Internal energy at 0 K (Hartree): -365.924327
Internal energy at 298.15 K (Hartree): -365.917001
Enthalpy at 298.15 K (Hartree): -365.916057
Free energy at 298.15 K (Hartree): -365.956324
Heat capacity at 298.15 K (cal/mol K): 29.465
Atomization energy at 0 K (kcal/mol): -1922.2401620831
Atomization energy at 298.15 K (kcal/mol): -1935.4191061011
Atomization enthalpy at 298.15 K (kcal/mol): -1946.681010124
Atomization free energy at 298.15 K (kcal/mol): -1786.3261052461