Molecule SMILES: CC(=O)Oc1cocn1
Rotational constants A, B, C (GHz): 4.99529, 0.9923, 0.96248
Dipole moment mu (Debye): 1.9606
Isotropic polarizability alpha (Bohr^3): 63.42
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1224.1216
Zero-point vibrational energy (Hartree): 0.100223
Internal energy at 0 K (Hartree): -473.87924
Internal energy at 298.15 K (Hartree): -473.871183
Enthalpy at 298.15 K (Hartree): -473.870239
Free energy at 298.15 K (Hartree): -473.913489
Heat capacity at 298.15 K (cal/mol K): 27.797
Atomization energy at 0 K (kcal/mol): -1484.9479652531
Atomization energy at 298.15 K (kcal/mol): -1492.335001201
Atomization enthalpy at 298.15 K (kcal/mol): -1500.0389291941
Atomization free energy at 298.15 K (kcal/mol): -1389.7918729841