Molecule SMILES: C1N2C3CC4=CCC13C24
Rotational constants A, B, C (GHz): 3.08555, 2.29288, 1.69351
Dipole moment mu (Debye): 1.8816
Isotropic polarizability alpha (Bohr^3): 81.43
HOMO energy (Hartree): -0.205
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.1663
Electronic spatial extent r2 (Bohr^2): 836.1845
Zero-point vibrational energy (Hartree): 0.150273
Internal energy at 0 K (Hartree): -364.651251
Internal energy at 298.15 K (Hartree): -364.645335
Enthalpy at 298.15 K (Hartree): -364.644391
Free energy at 298.15 K (Hartree): -364.680936
Heat capacity at 298.15 K (cal/mol K): 26.394
Atomization energy at 0 K (kcal/mol): -1751.225134313
Atomization energy at 298.15 K (kcal/mol): -1763.511760533
Atomization enthalpy at 298.15 K (kcal/mol): -1773.587672546
Atomization free energy at 298.15 K (kcal/mol): -1627.23123844