Molecule SMILES: C(C(CO)(C#N)C#N)N
Rotational constants A, B, C (GHz): 1.87286, 1.42705, 1.1827
Dipole moment mu (Debye): 5.1192
Isotropic polarizability alpha (Bohr^3): 69.33
HOMO energy (Hartree): -0.2699
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1145.9988
Zero-point vibrational energy (Hartree): 0.123282
Internal energy at 0 K (Hartree): -434.066728
Internal energy at 298.15 K (Hartree): -434.056776
Enthalpy at 298.15 K (Hartree): -434.055832
Free energy at 298.15 K (Hartree): -434.101631
Heat capacity at 298.15 K (cal/mol K): 34.676
Atomization energy at 0 K (kcal/mol): -1578.0564956551
Atomization energy at 298.15 K (kcal/mol): -1586.031507536
Atomization enthalpy at 298.15 K (kcal/mol): -1594.921427539
Atomization free energy at 298.15 K (kcal/mol): -1469.835666006