Molecule SMILES: CCC12CC3C4C3N1C24
Rotational constants A, B, C (GHz): 3.88613, 1.39009, 1.27419
Dipole moment mu (Debye): 1.6518
Isotropic polarizability alpha (Bohr^3): 80.47
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.2956
Electronic spatial extent r2 (Bohr^2): 1071.4132
Zero-point vibrational energy (Hartree): 0.172603
Internal energy at 0 K (Hartree): -365.963256
Internal energy at 298.15 K (Hartree): -365.955853
Enthalpy at 298.15 K (Hartree): -365.954909
Free energy at 298.15 K (Hartree): -365.995061
Heat capacity at 298.15 K (cal/mol K): 30.162
Atomization energy at 0 K (kcal/mol): -1946.6684599441
Atomization energy at 298.15 K (kcal/mol): -1959.7990857691
Atomization enthalpy at 298.15 K (kcal/mol): -1971.060989792
Atomization free energy at 298.15 K (kcal/mol): -1810.6339213791