Molecule SMILES: C1C2C3C4C5C3C2C1N45
Rotational constants A, B, C (GHz): 3.16817, 2.35701, 2.09195
Dipole moment mu (Debye): 1.4539
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 769.5198
Zero-point vibrational energy (Hartree): 0.152101
Internal energy at 0 K (Hartree): -364.741592
Internal energy at 298.15 K (Hartree): -364.736345
Enthalpy at 298.15 K (Hartree): -364.735401
Free energy at 298.15 K (Hartree): -364.770753
Heat capacity at 298.15 K (cal/mol K): 24.231
Atomization energy at 0 K (kcal/mol): -1807.9149248821
Atomization energy at 298.15 K (kcal/mol): -1820.6213546231
Atomization enthalpy at 298.15 K (kcal/mol): -1830.697266636
Atomization free energy at 298.15 K (kcal/mol): -1683.5922142931