Molecule SMILES: O=CC12C3C4C(CC14)N23
Rotational constants A, B, C (GHz): 3.59776, 1.59501, 1.39689
Dipole moment mu (Debye): 3.2973
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 932.6863
Zero-point vibrational energy (Hartree): 0.125165
Internal energy at 0 K (Hartree): -400.66911
Internal energy at 298.15 K (Hartree): -400.662555
Enthalpy at 298.15 K (Hartree): -400.661611
Free energy at 298.15 K (Hartree): -400.700222
Heat capacity at 298.15 K (cal/mol K): 26.058
Atomization energy at 0 K (kcal/mol): -1626.0985846951
Atomization energy at 298.15 K (kcal/mol): -1636.206499667
Atomization enthalpy at 298.15 K (kcal/mol): -1645.09641967
Atomization free energy at 298.15 K (kcal/mol): -1516.115082265