Molecule SMILES: C1CN(CC(=O)N1)C=O
Rotational constants A, B, C (GHz): 2.67444, 1.32865, 0.95739
Dipole moment mu (Debye): 5.7361
Isotropic polarizability alpha (Bohr^3): 71.34
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1192.1052
Zero-point vibrational energy (Hartree): 0.138287
Internal energy at 0 K (Hartree): -455.209961
Internal energy at 298.15 K (Hartree): -455.201818
Enthalpy at 298.15 K (Hartree): -455.200874
Free energy at 298.15 K (Hartree): -455.243436
Heat capacity at 298.15 K (cal/mol K): 29.792
Atomization energy at 0 K (kcal/mol): -1679.864810833
Atomization energy at 298.15 K (kcal/mol): -1689.863539239
Atomization enthalpy at 298.15 K (kcal/mol): -1699.346455247
Atomization free energy at 298.15 K (kcal/mol): -1564.114500693