Molecule SMILES: CCN=COC(=O)C#N
Rotational constants A, B, C (GHz): 6.03765, 0.69265, 0.65486
Dipole moment mu (Debye): 5.1513
Isotropic polarizability alpha (Bohr^3): 71.55
HOMO energy (Hartree): -0.2823
LUMO energy (Hartree): -0.0771
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 1672.0889
Zero-point vibrational energy (Hartree): 0.109719
Internal energy at 0 K (Hartree): -453.964654
Internal energy at 298.15 K (Hartree): -453.955115
Enthalpy at 298.15 K (Hartree): -453.954171
Free energy at 298.15 K (Hartree): -454.000547
Heat capacity at 298.15 K (cal/mol K): 31.975
Atomization energy at 0 K (kcal/mol): -1526.275080484
Atomization energy at 298.15 K (kcal/mol): -1533.620700838
Atomization enthalpy at 298.15 K (kcal/mol): -1541.917624836
Atomization free energy at 298.15 K (kcal/mol): -1425.413048878