Molecule SMILES: CN1C(=O)OCOC1=O
Rotational constants A, B, C (GHz): 2.39593, 1.98379, 1.13219
Dipole moment mu (Debye): 2.0317
Isotropic polarizability alpha (Bohr^3): 58.75
HOMO energy (Hartree): -0.2938
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 994.4841
Zero-point vibrational energy (Hartree): 0.101983
Internal energy at 0 K (Hartree): -511.045377
Internal energy at 298.15 K (Hartree): -511.037555
Enthalpy at 298.15 K (Hartree): -511.036611
Free energy at 298.15 K (Hartree): -511.07859
Heat capacity at 298.15 K (cal/mol K): 27.41
Atomization energy at 0 K (kcal/mol): -1452.524575223
Atomization energy at 298.15 K (kcal/mol): -1460.058448277
Atomization enthalpy at 298.15 K (kcal/mol): -1467.76237627
Atomization free energy at 298.15 K (kcal/mol): -1356.462359958