Molecule SMILES: C1C2C=CC3N4CC23C14
Rotational constants A, B, C (GHz): 2.46907, 1.82038, 1.5772
Dipole moment mu (Debye): 2.1868
Isotropic polarizability alpha (Bohr^3): 84.96
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0516
HOMO-LUMO gap (Hartree): 0.1795
Electronic spatial extent r2 (Bohr^2): 955.393
Zero-point vibrational energy (Hartree): 0.150113
Internal energy at 0 K (Hartree): -364.79469
Internal energy at 298.15 K (Hartree): -364.787559
Enthalpy at 298.15 K (Hartree): -364.786615
Free energy at 298.15 K (Hartree): -364.825922
Heat capacity at 298.15 K (cal/mol K): 28.992
Atomization energy at 0 K (kcal/mol): -1841.234397764
Atomization energy at 298.15 K (kcal/mol): -1852.7586005491
Atomization enthalpy at 298.15 K (kcal/mol): -1862.834512562
Atomization free energy at 298.15 K (kcal/mol): -1718.2112583141