Molecule SMILES: CCC12C3CC3C1N2C
Rotational constants A, B, C (GHz): 2.38953, 1.45654, 1.22238
Dipole moment mu (Debye): 0.7844
Isotropic polarizability alpha (Bohr^3): 86.25
HOMO energy (Hartree): -0.2056
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 1177.247
Zero-point vibrational energy (Hartree): 0.19301
Internal energy at 0 K (Hartree): -367.1194
Internal energy at 298.15 K (Hartree): -367.110242
Enthalpy at 298.15 K (Hartree): -367.109298
Free energy at 298.15 K (Hartree): -367.153031
Heat capacity at 298.15 K (cal/mol K): 35.509
Atomization energy at 0 K (kcal/mol): -2044.307605326
Atomization energy at 298.15 K (kcal/mol): -2058.1140583441
Atomization enthalpy at 298.15 K (kcal/mol): -2070.561954377
Atomization free energy at 298.15 K (kcal/mol): -1896.0479364231