Molecule SMILES: CCC12C3C4C3C1(C)N24
Rotational constants A, B, C (GHz): 2.73393, 1.58876, 1.21799
Dipole moment mu (Debye): 1.6974
Isotropic polarizability alpha (Bohr^3): 82.08
HOMO energy (Hartree): -0.2061
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 1109.2537
Zero-point vibrational energy (Hartree): 0.1695
Internal energy at 0 K (Hartree): -365.906306
Internal energy at 298.15 K (Hartree): -365.897765
Enthalpy at 298.15 K (Hartree): -365.89682
Free energy at 298.15 K (Hartree): -365.93935
Heat capacity at 298.15 K (cal/mol K): 32.968
Atomization energy at 0 K (kcal/mol): -1910.931822394
Atomization energy at 298.15 K (kcal/mol): -1923.3483429771
Atomization enthalpy at 298.15 K (kcal/mol): -1934.609619491
Atomization free energy at 298.15 K (kcal/mol): -1775.6747674801