Molecule SMILES: OC12CN3C(C13)C21CN1
Rotational constants A, B, C (GHz): 2.69245, 1.87638, 1.48239
Dipole moment mu (Debye): 1.7936
Isotropic polarizability alpha (Bohr^3): 71.55
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0375
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 923.7029
Zero-point vibrational energy (Hartree): 0.136586
Internal energy at 0 K (Hartree): -417.896967
Internal energy at 298.15 K (Hartree): -417.889734
Enthalpy at 298.15 K (Hartree): -417.88879
Free energy at 298.15 K (Hartree): -417.928193
Heat capacity at 298.15 K (cal/mol K): 29.302
Atomization energy at 0 K (kcal/mol): -1620.1341116501
Atomization energy at 298.15 K (kcal/mol): -1630.704500755
Atomization enthalpy at 298.15 K (kcal/mol): -1640.187416763
Atomization free energy at 298.15 K (kcal/mol): -1503.228557441