Molecule SMILES: C1COCC(=O)N1C=O
Rotational constants A, B, C (GHz): 3.04917, 1.40039, 0.99317
Dipole moment mu (Debye): 5.2054
Isotropic polarizability alpha (Bohr^3): 67.15
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1129.0703
Zero-point vibrational energy (Hartree): 0.12484
Internal energy at 0 K (Hartree): -475.063539
Internal energy at 298.15 K (Hartree): -475.055476
Enthalpy at 298.15 K (Hartree): -475.054532
Free energy at 298.15 K (Hartree): -475.09694
Heat capacity at 298.15 K (cal/mol K): 28.967
Atomization energy at 0 K (kcal/mol): -1600.25462653
Atomization energy at 298.15 K (kcal/mol): -1609.415002912
Atomization enthalpy at 298.15 K (kcal/mol): -1618.304922915
Atomization free energy at 298.15 K (kcal/mol): -1491.1954448571