Molecule SMILES: C1CC11C2C3C=CC2N13
Rotational constants A, B, C (GHz): 5.02565, 1.39555, 1.27274
Dipole moment mu (Debye): 1.5846
Isotropic polarizability alpha (Bohr^3): 80.7
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1013.1754
Zero-point vibrational energy (Hartree): 0.149011
Internal energy at 0 K (Hartree): -364.706841
Internal energy at 298.15 K (Hartree): -364.700234
Enthalpy at 298.15 K (Hartree): -364.69929
Free energy at 298.15 K (Hartree): -364.737398
Heat capacity at 298.15 K (cal/mol K): 28.099
Atomization energy at 0 K (kcal/mol): -1786.1083596231
Atomization energy at 298.15 K (kcal/mol): -1797.9613771241
Atomization enthalpy at 298.15 K (kcal/mol): -1808.037289137
Atomization free energy at 298.15 K (kcal/mol): -1662.6616515981