Molecule SMILES: CC12C3CC4C(CC13)N24
Rotational constants A, B, C (GHz): 2.65111, 1.89527, 1.80742
Dipole moment mu (Debye): 1.4869
Isotropic polarizability alpha (Bohr^3): 80.51
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0904
HOMO-LUMO gap (Hartree): 0.32
Electronic spatial extent r2 (Bohr^2): 918.8711
Zero-point vibrational energy (Hartree): 0.174338
Internal energy at 0 K (Hartree): -366.011162
Internal energy at 298.15 K (Hartree): -366.004295
Enthalpy at 298.15 K (Hartree): -366.003351
Free energy at 298.15 K (Hartree): -366.041894
Heat capacity at 298.15 K (cal/mol K): 29.026
Atomization energy at 0 K (kcal/mol): -1976.7299060981
Atomization energy at 298.15 K (kcal/mol): -1990.1968767471
Atomization enthalpy at 298.15 K (kcal/mol): -2001.45878077
Atomization free energy at 298.15 K (kcal/mol): -1840.0220503761