Molecule SMILES: CN(C)C(=O)COC=O
Rotational constants A, B, C (GHz): 2.67661, 0.97306, 0.85737
Dipole moment mu (Debye): 3.35
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1406.9505
Zero-point vibrational energy (Hartree): 0.145119
Internal energy at 0 K (Hartree): -476.262019
Internal energy at 298.15 K (Hartree): -476.251567
Enthalpy at 298.15 K (Hartree): -476.250623
Free energy at 298.15 K (Hartree): -476.299353
Heat capacity at 298.15 K (cal/mol K): 34.579
Atomization energy at 0 K (kcal/mol): -1724.4599929361
Atomization energy at 298.15 K (kcal/mol): -1733.898355805
Atomization enthalpy at 298.15 K (kcal/mol): -1743.974267818
Atomization free energy at 298.15 K (kcal/mol): -1604.497842388