Molecule SMILES: NC(C#N)C(CO)C#C
Rotational constants A, B, C (GHz): 2.26076, 1.15243, 0.89692
Dipole moment mu (Debye): 3.6211
Isotropic polarizability alpha (Bohr^3): 74.76
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2822
Electronic spatial extent r2 (Bohr^2): 1308.2879
Zero-point vibrational energy (Hartree): 0.134259
Internal energy at 0 K (Hartree): -417.966614
Internal energy at 298.15 K (Hartree): -417.95649
Enthalpy at 298.15 K (Hartree): -417.955546
Free energy at 298.15 K (Hartree): -418.001896
Heat capacity at 298.15 K (cal/mol K): 36.094
Atomization energy at 0 K (kcal/mol): -1663.838230973
Atomization energy at 298.15 K (kcal/mol): -1672.594491559
Atomization enthalpy at 298.15 K (kcal/mol): -1682.077407567
Atomization free energy at 298.15 K (kcal/mol): -1549.477853268