Molecule SMILES: CN1C2COC(=O)C12C
Rotational constants A, B, C (GHz): 2.05378, 1.89213, 1.48692
Dipole moment mu (Debye): 3.5525
Isotropic polarizability alpha (Bohr^3): 72.09
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 997.9226
Zero-point vibrational energy (Hartree): 0.147472
Internal energy at 0 K (Hartree): -439.102925
Internal energy at 298.15 K (Hartree): -439.094494
Enthalpy at 298.15 K (Hartree): -439.09355
Free energy at 298.15 K (Hartree): -439.135603
Heat capacity at 298.15 K (cal/mol K): 31.64
Atomization energy at 0 K (kcal/mol): -1761.3029288531
Atomization energy at 298.15 K (kcal/mol): -1772.01011492
Atomization enthalpy at 298.15 K (kcal/mol): -1782.086026933
Atomization free energy at 298.15 K (kcal/mol): -1638.675120073