Molecule SMILES: OC12C3CN(C13)C2C#N
Rotational constants A, B, C (GHz): 2.65198, 1.74369, 1.31265
Dipole moment mu (Debye): 3.5567
Isotropic polarizability alpha (Bohr^3): 68.65
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 956.7518
Zero-point vibrational energy (Hartree): 0.113179
Internal energy at 0 K (Hartree): -416.729567
Internal energy at 298.15 K (Hartree): -416.722373
Enthalpy at 298.15 K (Hartree): -416.721429
Free energy at 298.15 K (Hartree): -416.761081
Heat capacity at 298.15 K (cal/mol K): 28.119
Atomization energy at 0 K (kcal/mol): -1515.431724964
Atomization energy at 298.15 K (kcal/mol): -1524.2494814321
Atomization enthalpy at 298.15 K (kcal/mol): -1532.54640543
Atomization free energy at 298.15 K (kcal/mol): -1412.077855119