Molecule SMILES: C(C#N)OCC(=O)C#N
Rotational constants A, B, C (GHz): 6.46953, 0.62977, 0.57806
Dipole moment mu (Debye): 3.9839
Isotropic polarizability alpha (Bohr^3): 66.03
HOMO energy (Hartree): -0.3151
LUMO energy (Hartree): -0.1026
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1731.5305
Zero-point vibrational energy (Hartree): 0.08625
Internal energy at 0 K (Hartree): -452.744311
Internal energy at 298.15 K (Hartree): -452.73503
Enthalpy at 298.15 K (Hartree): -452.734086
Free energy at 298.15 K (Hartree): -452.780173
Heat capacity at 298.15 K (cal/mol K): 30.108
Atomization energy at 0 K (kcal/mol): -1388.3504848111
Atomization energy at 298.15 K (kcal/mol): -1394.080896999
Atomization enthalpy at 298.15 K (kcal/mol): -1401.191828987
Atomization free energy at 298.15 K (kcal/mol): -1300.839962198