Molecule SMILES: CC12CN3C(CC13C)C2
Rotational constants A, B, C (GHz): 2.20823, 2.03226, 1.60035
Dipole moment mu (Debye): 1.6196
Isotropic polarizability alpha (Bohr^3): 84.92
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 996.511
Zero-point vibrational energy (Hartree): 0.195653
Internal energy at 0 K (Hartree): -367.177532
Internal energy at 298.15 K (Hartree): -367.169575
Enthalpy at 298.15 K (Hartree): -367.168631
Free energy at 298.15 K (Hartree): -367.209164
Heat capacity at 298.15 K (cal/mol K): 33.058
Atomization energy at 0 K (kcal/mol): -2080.785958514
Atomization energy at 298.15 K (kcal/mol): -2095.3460498411
Atomization enthalpy at 298.15 K (kcal/mol): -2107.793945874
Atomization free energy at 298.15 K (kcal/mol): -1931.27189912