Molecule SMILES: C1N2C3C4=CCCC13C24
Rotational constants A, B, C (GHz): 2.80201, 1.99656, 1.47284
Dipole moment mu (Debye): 2.0664
Isotropic polarizability alpha (Bohr^3): 82.7
HOMO energy (Hartree): -0.1997
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.1702
Electronic spatial extent r2 (Bohr^2): 920.5644
Zero-point vibrational energy (Hartree): 0.149062
Internal energy at 0 K (Hartree): -364.700956
Internal energy at 298.15 K (Hartree): -364.69389
Enthalpy at 298.15 K (Hartree): -364.692946
Free energy at 298.15 K (Hartree): -364.731768
Heat capacity at 298.15 K (cal/mol K): 29.5
Atomization energy at 0 K (kcal/mol): -1782.415469158
Atomization energy at 298.15 K (kcal/mol): -1793.9804600281
Atomization enthalpy at 298.15 K (kcal/mol): -1804.056372041
Atomization free energy at 298.15 K (kcal/mol): -1659.128775928