Molecule SMILES: CCCC12C3C4C1N4C23
Rotational constants A, B, C (GHz): 4.84643, 0.95249, 0.92123
Dipole moment mu (Debye): 2.061
Isotropic polarizability alpha (Bohr^3): 81.69
HOMO energy (Hartree): -0.2085
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 1362.2051
Zero-point vibrational energy (Hartree): 0.170401
Internal energy at 0 K (Hartree): -365.892367
Internal energy at 298.15 K (Hartree): -365.884161
Enthalpy at 298.15 K (Hartree): -365.883217
Free energy at 298.15 K (Hartree): -365.925659
Heat capacity at 298.15 K (cal/mol K): 31.518
Atomization energy at 0 K (kcal/mol): -1902.184974443
Atomization energy at 298.15 K (kcal/mol): -1914.8117105411
Atomization enthalpy at 298.15 K (kcal/mol): -1926.073614564
Atomization free energy at 298.15 K (kcal/mol): -1767.0835417611