Molecule SMILES: COCC(C#N)C1CN1
Rotational constants A, B, C (GHz): 2.94442, 0.96669, 0.80152
Dipole moment mu (Debye): 3.5095
Isotropic polarizability alpha (Bohr^3): 76.46
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2858
Electronic spatial extent r2 (Bohr^2): 1467.5932
Zero-point vibrational energy (Hartree): 0.158519
Internal energy at 0 K (Hartree): -419.176362
Internal energy at 298.15 K (Hartree): -419.16656
Enthalpy at 298.15 K (Hartree): -419.165616
Free energy at 298.15 K (Hartree): -419.212054
Heat capacity at 298.15 K (cal/mol K): 34.008
Atomization energy at 0 K (kcal/mol): -1795.114368791
Atomization energy at 298.15 K (kcal/mol): -1805.8497927631
Atomization enthalpy at 298.15 K (kcal/mol): -1816.518700781
Atomization free energy at 298.15 K (kcal/mol): -1667.640308004