Molecule SMILES: CC1=CC2C3N4CC13C24
Rotational constants A, B, C (GHz): 3.41974, 1.75625, 1.35674
Dipole moment mu (Debye): 2.1051
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 969.0422
Zero-point vibrational energy (Hartree): 0.148485
Internal energy at 0 K (Hartree): -364.680263
Internal energy at 298.15 K (Hartree): -364.673456
Enthalpy at 298.15 K (Hartree): -364.672512
Free energy at 298.15 K (Hartree): -364.711089
Heat capacity at 298.15 K (cal/mol K): 28.242
Atomization energy at 0 K (kcal/mol): -1769.4304254211
Atomization energy at 298.15 K (kcal/mol): -1781.1579411221
Atomization enthalpy at 298.15 K (kcal/mol): -1791.233853135
Atomization free energy at 298.15 K (kcal/mol): -1646.1525173171