Molecule SMILES: OC1C2N3CC3C12C#N
Rotational constants A, B, C (GHz): 2.74471, 1.5408, 1.20625
Dipole moment mu (Debye): 4.3281
Isotropic polarizability alpha (Bohr^3): 71.01
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 1018.9333
Zero-point vibrational energy (Hartree): 0.11245
Internal energy at 0 K (Hartree): -416.716067
Internal energy at 298.15 K (Hartree): -416.708456
Enthalpy at 298.15 K (Hartree): -416.707512
Free energy at 298.15 K (Hartree): -416.748006
Heat capacity at 298.15 K (cal/mol K): 29.204
Atomization energy at 0 K (kcal/mol): -1506.9603534641
Atomization energy at 298.15 K (kcal/mol): -1515.5164386791
Atomization enthalpy at 298.15 K (kcal/mol): -1523.813362677
Atomization free energy at 298.15 K (kcal/mol): -1403.873174944