Molecule SMILES: OCC(CC#N)C1CN1
Rotational constants A, B, C (GHz): 2.15096, 1.18767, 0.86591
Dipole moment mu (Debye): 4.2972
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 1346.7048
Zero-point vibrational energy (Hartree): 0.158943
Internal energy at 0 K (Hartree): -419.180346
Internal energy at 298.15 K (Hartree): -419.170607
Enthalpy at 298.15 K (Hartree): -419.169663
Free energy at 298.15 K (Hartree): -419.21567
Heat capacity at 298.15 K (cal/mol K): 34.589
Atomization energy at 0 K (kcal/mol): -1797.614364647
Atomization energy at 298.15 K (kcal/mol): -1808.389321686
Atomization enthalpy at 298.15 K (kcal/mol): -1819.058229704
Atomization free energy at 298.15 K (kcal/mol): -1669.909380548