Molecule SMILES: CCC12CN3CC1(C)C23
Rotational constants A, B, C (GHz): 2.60019, 1.52249, 1.11814
Dipole moment mu (Debye): 1.9885
Isotropic polarizability alpha (Bohr^3): 85.98
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 1186.2195
Zero-point vibrational energy (Hartree): 0.194145
Internal energy at 0 K (Hartree): -367.146702
Internal energy at 298.15 K (Hartree): -367.137838
Enthalpy at 298.15 K (Hartree): -367.136893
Free energy at 298.15 K (Hartree): -367.180073
Heat capacity at 298.15 K (cal/mol K): 34.442
Atomization energy at 0 K (kcal/mol): -2061.439856044
Atomization energy at 298.15 K (kcal/mol): -2075.430796708
Atomization enthalpy at 298.15 K (kcal/mol): -2087.878065232
Atomization free energy at 298.15 K (kcal/mol): -1913.017034801