Molecule SMILES: C1C2C3C4C5CC13C2N45
Rotational constants A, B, C (GHz): 3.53569, 2.16998, 1.87468
Dipole moment mu (Debye): 1.6747
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0938
HOMO-LUMO gap (Hartree): 0.3239
Electronic spatial extent r2 (Bohr^2): 800.3447
Zero-point vibrational energy (Hartree): 0.152293
Internal energy at 0 K (Hartree): -364.737867
Internal energy at 298.15 K (Hartree): -364.732498
Enthalpy at 298.15 K (Hartree): -364.731554
Free energy at 298.15 K (Hartree): -364.767136
Heat capacity at 298.15 K (cal/mol K): 24.515
Atomization energy at 0 K (kcal/mol): -1805.5774538571
Atomization energy at 298.15 K (kcal/mol): -1818.2073275001
Atomization enthalpy at 298.15 K (kcal/mol): -1828.283239513
Atomization free energy at 298.15 K (kcal/mol): -1681.3225142401