Molecule SMILES: CN=C1OCCC=C1
Rotational constants A, B, C (GHz): 4.66058, 1.56806, 1.21919
Dipole moment mu (Debye): 2.9043
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 997.5099
Zero-point vibrational energy (Hartree): 0.143328
Internal energy at 0 K (Hartree): -363.88333
Internal energy at 298.15 K (Hartree): -363.875706
Enthalpy at 298.15 K (Hartree): -363.874761
Free energy at 298.15 K (Hartree): -363.915617
Heat capacity at 298.15 K (cal/mol K): 27.938
Atomization energy at 0 K (kcal/mol): -1664.028993709
Atomization energy at 298.15 K (kcal/mol): -1674.354026795
Atomization enthalpy at 298.15 K (kcal/mol): -1683.836942803
Atomization free energy at 298.15 K (kcal/mol): -1550.538970987