Molecule SMILES: C1CN1C2(COC2)C#N
Rotational constants A, B, C (GHz): 2.40892, 1.52089, 1.17867
Dipole moment mu (Debye): 2.3436
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 1086.0444
Zero-point vibrational energy (Hartree): 0.135732
Internal energy at 0 K (Hartree): -417.955313
Internal energy at 298.15 K (Hartree): -417.946889
Enthalpy at 298.15 K (Hartree): -417.945945
Free energy at 298.15 K (Hartree): -417.989146
Heat capacity at 298.15 K (cal/mol K): 30.385
Atomization energy at 0 K (kcal/mol): -1656.746751764
Atomization energy at 298.15 K (kcal/mol): -1666.56977765
Atomization enthalpy at 298.15 K (kcal/mol): -1676.052693658
Atomization free energy at 298.15 K (kcal/mol): -1541.477113518