Molecule SMILES: CC1N2C3C4C=CC13C24
Rotational constants A, B, C (GHz): 3.89009, 1.66037, 1.41838
Dipole moment mu (Debye): 1.659
Isotropic polarizability alpha (Bohr^3): 79.68
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 950.7609
Zero-point vibrational energy (Hartree): 0.148467
Internal energy at 0 K (Hartree): -364.677738
Internal energy at 298.15 K (Hartree): -364.671059
Enthalpy at 298.15 K (Hartree): -364.670115
Free energy at 298.15 K (Hartree): -364.708308
Heat capacity at 298.15 K (cal/mol K): 28.226
Atomization energy at 0 K (kcal/mol): -1767.845965196
Atomization energy at 298.15 K (kcal/mol): -1779.6538020491
Atomization enthalpy at 298.15 K (kcal/mol): -1789.729714062
Atomization free energy at 298.15 K (kcal/mol): -1644.407414788