Molecule SMILES: C1N2C3C4CC=CC13C24
Rotational constants A, B, C (GHz): 3.57627, 1.93044, 1.48498
Dipole moment mu (Debye): 1.9581
Isotropic polarizability alpha (Bohr^3): 79.87
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 897.1978
Zero-point vibrational energy (Hartree): 0.150531
Internal energy at 0 K (Hartree): -364.716456
Internal energy at 298.15 K (Hartree): -364.710356
Enthalpy at 298.15 K (Hartree): -364.709412
Free energy at 298.15 K (Hartree): -364.746441
Heat capacity at 298.15 K (cal/mol K): 26.531
Atomization energy at 0 K (kcal/mol): -1792.141858658
Atomization energy at 298.15 K (kcal/mol): -1804.313023222
Atomization enthalpy at 298.15 K (kcal/mol): -1814.388935235
Atomization free energy at 298.15 K (kcal/mol): -1668.336215485