Molecule SMILES: CN1C2C3C4C=CC13C24
Rotational constants A, B, C (GHz): 3.81374, 1.73083, 1.46167
Dipole moment mu (Debye): 1.0995
Isotropic polarizability alpha (Bohr^3): 80.1
HOMO energy (Hartree): -0.2113
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 929.393
Zero-point vibrational energy (Hartree): 0.148301
Internal energy at 0 K (Hartree): -364.669768
Internal energy at 298.15 K (Hartree): -364.663146
Enthalpy at 298.15 K (Hartree): -364.662201
Free energy at 298.15 K (Hartree): -364.70023
Heat capacity at 298.15 K (cal/mol K): 28.211
Atomization energy at 0 K (kcal/mol): -1762.844718466
Atomization energy at 298.15 K (kcal/mol): -1774.688323332
Atomization enthalpy at 298.15 K (kcal/mol): -1784.763607836
Atomization free energy at 298.15 K (kcal/mol): -1639.338397086