Molecule SMILES: CCN=C1CC(O1)C#N
Rotational constants A, B, C (GHz): 4.00843, 0.808, 0.74926
Dipole moment mu (Debye): 2.8962
Isotropic polarizability alpha (Bohr^3): 78
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1544.1277
Zero-point vibrational energy (Hartree): 0.135126
Internal energy at 0 K (Hartree): -418.013608
Internal energy at 298.15 K (Hartree): -418.004537
Enthalpy at 298.15 K (Hartree): -418.003593
Free energy at 298.15 K (Hartree): -418.048961
Heat capacity at 298.15 K (cal/mol K): 31.806
Atomization energy at 0 K (kcal/mol): -1693.327388919
Atomization energy at 298.15 K (kcal/mol): -1702.7444164821
Atomization enthalpy at 298.15 K (kcal/mol): -1712.22733249
Atomization free energy at 298.15 K (kcal/mol): -1579.0115643531