Molecule SMILES: CNCC(OC)C#N
Rotational constants A, B, C (GHz): 3.31614, 1.18388, 0.91559
Dipole moment mu (Debye): 2.693
Isotropic polarizability alpha (Bohr^3): 69.69
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 1282.7533
Zero-point vibrational energy (Hartree): 0.152419
Internal energy at 0 K (Hartree): -381.106669
Internal energy at 298.15 K (Hartree): -381.097003
Enthalpy at 298.15 K (Hartree): -381.096059
Free energy at 298.15 K (Hartree): -381.141685
Heat capacity at 298.15 K (cal/mol K): 32.707
Atomization energy at 0 K (kcal/mol): -1655.229435002
Atomization energy at 298.15 K (kcal/mol): -1665.161019945
Atomization enthalpy at 298.15 K (kcal/mol): -1675.237559467
Atomization free energy at 298.15 K (kcal/mol): -1536.458296536