Molecule SMILES: CC(CCC#N)OC=N
Rotational constants A, B, C (GHz): 2.86101, 0.7545, 0.62108
Dipole moment mu (Debye): 5.518
Isotropic polarizability alpha (Bohr^3): 79.6
HOMO energy (Hartree): -0.2737
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2845
Electronic spatial extent r2 (Bohr^2): 1745.898
Zero-point vibrational energy (Hartree): 0.157469
Internal energy at 0 K (Hartree): -419.228601
Internal energy at 298.15 K (Hartree): -419.21834
Enthalpy at 298.15 K (Hartree): -419.217396
Free energy at 298.15 K (Hartree): -419.26523
Heat capacity at 298.15 K (cal/mol K): 35.362
Atomization energy at 0 K (kcal/mol): -1827.8948114421
Atomization energy at 298.15 K (kcal/mol): -1838.3422087831
Atomization enthalpy at 298.15 K (kcal/mol): -1849.0111168011
Atomization free energy at 298.15 K (kcal/mol): -1701.008726588