Molecule SMILES: CC(=O)C1OC1C(N)=O
Rotational constants A, B, C (GHz): 2.58655, 1.19411, 1.13195
Dipole moment mu (Debye): 3.8444
Isotropic polarizability alpha (Bohr^3): 66.48
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1162.5729
Zero-point vibrational energy (Hartree): 0.121203
Internal energy at 0 K (Hartree): -475.047447
Internal energy at 298.15 K (Hartree): -475.037877
Enthalpy at 298.15 K (Hartree): -475.036932
Free energy at 298.15 K (Hartree): -475.083068
Heat capacity at 298.15 K (cal/mol K): 33.433
Atomization energy at 0 K (kcal/mol): -1590.1567517021
Atomization energy at 298.15 K (kcal/mol): -1598.371472021
Atomization enthalpy at 298.15 K (kcal/mol): -1607.260764515
Atomization free energy at 298.15 K (kcal/mol): -1482.4906400091