Molecule SMILES: OC1C2C3N2CC13C#N
Rotational constants A, B, C (GHz): 2.72908, 1.64593, 1.30624
Dipole moment mu (Debye): 2.2935
Isotropic polarizability alpha (Bohr^3): 69.6
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 967.1916
Zero-point vibrational energy (Hartree): 0.113631
Internal energy at 0 K (Hartree): -416.748022
Internal energy at 298.15 K (Hartree): -416.740844
Enthalpy at 298.15 K (Hartree): -416.739899
Free energy at 298.15 K (Hartree): -416.77955
Heat capacity at 298.15 K (cal/mol K): 27.915
Atomization energy at 0 K (kcal/mol): -1527.012403559
Atomization energy at 298.15 K (kcal/mol): -1535.8402001711
Atomization enthalpy at 298.15 K (kcal/mol): -1544.13649666
Atomization free energy at 298.15 K (kcal/mol): -1423.66731884