Molecule SMILES: CC12C3N4C1CC4C23C
Rotational constants A, B, C (GHz): 2.45946, 1.97984, 1.57874
Dipole moment mu (Debye): 2.0318
Isotropic polarizability alpha (Bohr^3): 81.71
HOMO energy (Hartree): -0.2108
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.2903
Electronic spatial extent r2 (Bohr^2): 966.4394
Zero-point vibrational energy (Hartree): 0.171475
Internal energy at 0 K (Hartree): -365.934535
Internal energy at 298.15 K (Hartree): -365.926791
Enthalpy at 298.15 K (Hartree): -365.925847
Free energy at 298.15 K (Hartree): -365.966185
Heat capacity at 298.15 K (cal/mol K): 31.193
Atomization energy at 0 K (kcal/mol): -1928.645773955
Atomization energy at 298.15 K (kcal/mol): -1941.562419211
Atomization enthalpy at 298.15 K (kcal/mol): -1952.824323234
Atomization free energy at 298.15 K (kcal/mol): -1792.513971495