Molecule SMILES: CCN=C1CC(=O)CO1
Rotational constants A, B, C (GHz): 5.71282, 0.79239, 0.70869
Dipole moment mu (Debye): 1.1525
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 1578.122
Zero-point vibrational energy (Hartree): 0.14587
Internal energy at 0 K (Hartree): -439.121456
Internal energy at 298.15 K (Hartree): -439.112266
Enthalpy at 298.15 K (Hartree): -439.111322
Free energy at 298.15 K (Hartree): -439.157869
Heat capacity at 298.15 K (cal/mol K): 32.354
Atomization energy at 0 K (kcal/mol): -1772.9312981321
Atomization energy at 298.15 K (kcal/mol): -1783.162204868
Atomization enthalpy at 298.15 K (kcal/mol): -1793.238116881
Atomization free energy at 298.15 K (kcal/mol): -1652.647235467