Molecule SMILES: C1C2C3C4CC=C2C4N13
Rotational constants A, B, C (GHz): 3.87705, 1.95223, 1.66764
Dipole moment mu (Debye): 1.4359
Isotropic polarizability alpha (Bohr^3): 81.22
HOMO energy (Hartree): -0.2046
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.172
Electronic spatial extent r2 (Bohr^2): 847.209
Zero-point vibrational energy (Hartree): 0.150726
Internal energy at 0 K (Hartree): -364.689297
Internal energy at 298.15 K (Hartree): -364.68352
Enthalpy at 298.15 K (Hartree): -364.682576
Free energy at 298.15 K (Hartree): -364.718911
Heat capacity at 298.15 K (cal/mol K): 25.802
Atomization energy at 0 K (kcal/mol): -1775.0993417271
Atomization energy at 298.15 K (kcal/mol): -1787.4731916981
Atomization enthalpy at 298.15 K (kcal/mol): -1797.549103711
Atomization free energy at 298.15 K (kcal/mol): -1651.0608927151