Molecule SMILES: C1COC(=O)CC1=NO
Rotational constants A, B, C (GHz): 2.8338, 1.26015, 0.91421
Dipole moment mu (Debye): 3.901
Isotropic polarizability alpha (Bohr^3): 68.52
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 1210.0281
Zero-point vibrational energy (Hartree): 0.124165
Internal energy at 0 K (Hartree): -475.025038
Internal energy at 298.15 K (Hartree): -475.016863
Enthalpy at 298.15 K (Hartree): -475.015918
Free energy at 298.15 K (Hartree): -475.058586
Heat capacity at 298.15 K (cal/mol K): 30.213
Atomization energy at 0 K (kcal/mol): -1576.094902521
Atomization energy at 298.15 K (kcal/mol): -1585.1849978951
Atomization enthalpy at 298.15 K (kcal/mol): -1594.074290389
Atomization free energy at 298.15 K (kcal/mol): -1467.127964671