Molecule SMILES: CC(OC=N)(C#C)C#N
Rotational constants A, B, C (GHz): 2.21816, 1.26529, 1.03215
Dipole moment mu (Debye): 2.642
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2844
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1206.1775
Zero-point vibrational energy (Hartree): 0.10874
Internal energy at 0 K (Hartree): -416.765142
Internal energy at 298.15 K (Hartree): -416.755473
Enthalpy at 298.15 K (Hartree): -416.754529
Free energy at 298.15 K (Hartree): -416.799848
Heat capacity at 298.15 K (cal/mol K): 34.071
Atomization energy at 0 K (kcal/mol): -1537.7553576391
Atomization energy at 298.15 K (kcal/mol): -1545.0200293321
Atomization enthalpy at 298.15 K (kcal/mol): -1553.31695333
Atomization free energy at 298.15 K (kcal/mol): -1436.404496522