Molecule SMILES: CC(C)(O)C1NC1C=O
Rotational constants A, B, C (GHz): 2.62427, 1.18077, 1.01974
Dipole moment mu (Debye): 4.014
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1261.7688
Zero-point vibrational energy (Hartree): 0.167543
Internal energy at 0 K (Hartree): -440.269166
Internal energy at 298.15 K (Hartree): -440.259
Enthalpy at 298.15 K (Hartree): -440.258055
Free energy at 298.15 K (Hartree): -440.304468
Heat capacity at 298.15 K (cal/mol K): 37.36
Atomization energy at 0 K (kcal/mol): -1865.278032608
Atomization energy at 298.15 K (kcal/mol): -1876.673596048
Atomization enthalpy at 298.15 K (kcal/mol): -1887.934872562
Atomization free energy at 298.15 K (kcal/mol): -1730.925845672