Molecule SMILES: CC12CN3C4C1C4C23C
Rotational constants A, B, C (GHz): 2.29639, 2.08396, 1.74426
Dipole moment mu (Debye): 1.6374
Isotropic polarizability alpha (Bohr^3): 81.22
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 936.3805
Zero-point vibrational energy (Hartree): 0.171117
Internal energy at 0 K (Hartree): -365.932746
Internal energy at 298.15 K (Hartree): -365.925081
Enthalpy at 298.15 K (Hartree): -365.924137
Free energy at 298.15 K (Hartree): -365.964166
Heat capacity at 298.15 K (cal/mol K): 31.479
Atomization energy at 0 K (kcal/mol): -1927.523160354
Atomization energy at 298.15 K (kcal/mol): -1940.489378821
Atomization enthalpy at 298.15 K (kcal/mol): -1951.751282844
Atomization free energy at 298.15 K (kcal/mol): -1791.247030824