Molecule SMILES: CC1C2N=COC(=O)C12
Rotational constants A, B, C (GHz): 2.41016, 1.80231, 1.43153
Dipole moment mu (Debye): 2.7248
Isotropic polarizability alpha (Bohr^3): 69.51
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 956.4251
Zero-point vibrational energy (Hartree): 0.125425
Internal energy at 0 K (Hartree): -437.920763
Internal energy at 298.15 K (Hartree): -437.913234
Enthalpy at 298.15 K (Hartree): -437.91229
Free energy at 298.15 K (Hartree): -437.952864
Heat capacity at 298.15 K (cal/mol K): 28.503
Atomization energy at 0 K (kcal/mol): -1647.3372543091
Atomization energy at 298.15 K (kcal/mol): -1656.833348006
Atomization enthalpy at 298.15 K (kcal/mol): -1665.723268009
Atomization free energy at 298.15 K (kcal/mol): -1537.718334608