Molecule SMILES: CN1C2C3C4=CCC13C24
Rotational constants A, B, C (GHz): 3.63247, 1.74015, 1.47284
Dipole moment mu (Debye): 0.8183
Isotropic polarizability alpha (Bohr^3): 82.97
HOMO energy (Hartree): -0.2044
LUMO energy (Hartree): -0.055
HOMO-LUMO gap (Hartree): 0.1494
Electronic spatial extent r2 (Bohr^2): 927.4789
Zero-point vibrational energy (Hartree): 0.147108
Internal energy at 0 K (Hartree): -364.639427
Internal energy at 298.15 K (Hartree): -364.632258
Enthalpy at 298.15 K (Hartree): -364.631314
Free energy at 298.15 K (Hartree): -364.670376
Heat capacity at 298.15 K (cal/mol K): 29.576
Atomization energy at 0 K (kcal/mol): -1743.805467897
Atomization energy at 298.15 K (kcal/mol): -1755.30582534
Atomization enthalpy at 298.15 K (kcal/mol): -1765.381737353
Atomization free energy at 298.15 K (kcal/mol): -1620.6047434