Molecule SMILES: CC12COC(C=O)C1N2
Rotational constants A, B, C (GHz): 3.7661, 1.22782, 1.09797
Dipole moment mu (Debye): 3.4806
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1139.0954
Zero-point vibrational energy (Hartree): 0.147117
Internal energy at 0 K (Hartree): -439.072167
Internal energy at 298.15 K (Hartree): -439.063769
Enthalpy at 298.15 K (Hartree): -439.062825
Free energy at 298.15 K (Hartree): -439.105504
Heat capacity at 298.15 K (cal/mol K): 31.035
Atomization energy at 0 K (kcal/mol): -1742.0020070311
Atomization energy at 298.15 K (kcal/mol): -1752.729900895
Atomization enthalpy at 298.15 K (kcal/mol): -1762.805812908
Atomization free energy at 298.15 K (kcal/mol): -1619.787726682