Molecule SMILES: C1N2C3C4C=CC13C24
Rotational constants A, B, C (GHz): 4.9504, 2.6033, 2.13893
Dipole moment mu (Debye): 1.7476
Isotropic polarizability alpha (Bohr^3): 68.41
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): -0.0045
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 659.1838
Zero-point vibrational energy (Hartree): 0.120727
Internal energy at 0 K (Hartree): -325.383571
Internal energy at 298.15 K (Hartree): -325.378436
Enthalpy at 298.15 K (Hartree): -325.377492
Free energy at 298.15 K (Hartree): -325.412292
Heat capacity at 298.15 K (cal/mol K): 22.365
Atomization energy at 0 K (kcal/mol): -1487.444196055
Atomization energy at 298.15 K (kcal/mol): -1497.5546210631
Atomization enthalpy at 298.15 K (kcal/mol): -1505.85217257
Atomization free energy at 298.15 K (kcal/mol): -1385.343461683