Molecule SMILES: CC1OCC2=C1N=CO2
Rotational constants A, B, C (GHz): 3.15498, 1.61022, 1.1372
Dipole moment mu (Debye): 1.1701
Isotropic polarizability alpha (Bohr^3): 70.44
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0043
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1038.0233
Zero-point vibrational energy (Hartree): 0.126091
Internal energy at 0 K (Hartree): -437.902218
Internal energy at 298.15 K (Hartree): -437.894901
Enthalpy at 298.15 K (Hartree): -437.893957
Free energy at 298.15 K (Hartree): -437.934276
Heat capacity at 298.15 K (cal/mol K): 27.373
Atomization energy at 0 K (kcal/mol): -1635.7000999041
Atomization energy at 298.15 K (kcal/mol): -1645.329225509
Atomization enthalpy at 298.15 K (kcal/mol): -1654.219145512
Atomization free energy at 298.15 K (kcal/mol): -1526.054197316