Molecule SMILES: OC1C2NC3C2C13C#N
Rotational constants A, B, C (GHz): 2.95743, 1.58313, 1.2521
Dipole moment mu (Debye): 5.5458
Isotropic polarizability alpha (Bohr^3): 70.2
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 981.6078
Zero-point vibrational energy (Hartree): 0.11456
Internal energy at 0 K (Hartree): -416.748236
Internal energy at 298.15 K (Hartree): -416.741305
Enthalpy at 298.15 K (Hartree): -416.740361
Free energy at 298.15 K (Hartree): -416.779569
Heat capacity at 298.15 K (cal/mol K): 27.436
Atomization energy at 0 K (kcal/mol): -1527.1466904851
Atomization energy at 298.15 K (kcal/mol): -1536.12948182
Atomization enthalpy at 298.15 K (kcal/mol): -1544.426405818
Atomization free energy at 298.15 K (kcal/mol): -1423.679241511