Molecule SMILES: CCC12CC3C4C(C13)N24
Rotational constants A, B, C (GHz): 3.41793, 1.52902, 1.3903
Dipole moment mu (Debye): 1.5789
Isotropic polarizability alpha (Bohr^3): 81.09
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 1022.8191
Zero-point vibrational energy (Hartree): 0.172148
Internal energy at 0 K (Hartree): -365.933411
Internal energy at 298.15 K (Hartree): -365.926044
Enthalpy at 298.15 K (Hartree): -365.9251
Free energy at 298.15 K (Hartree): -365.96509
Heat capacity at 298.15 K (cal/mol K): 30.049
Atomization energy at 0 K (kcal/mol): -1927.940453839
Atomization energy at 298.15 K (kcal/mol): -1941.0936699881
Atomization enthalpy at 298.15 K (kcal/mol): -1952.355574011
Atomization free energy at 298.15 K (kcal/mol): -1791.82684914