Molecule SMILES: CC(=NO)C1COC1=O
Rotational constants A, B, C (GHz): 2.95102, 1.14149, 0.91603
Dipole moment mu (Debye): 3.5178
Isotropic polarizability alpha (Bohr^3): 68.38
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 1247.0783
Zero-point vibrational energy (Hartree): 0.122598
Internal energy at 0 K (Hartree): -475.007663
Internal energy at 298.15 K (Hartree): -474.998685
Enthalpy at 298.15 K (Hartree): -474.997741
Free energy at 298.15 K (Hartree): -475.042348
Heat capacity at 298.15 K (cal/mol K): 31.648
Atomization energy at 0 K (kcal/mol): -1565.191933646
Atomization energy at 298.15 K (kcal/mol): -1573.778139293
Atomization enthalpy at 298.15 K (kcal/mol): -1582.668059296
Atomization free energy at 298.15 K (kcal/mol): -1456.9384735291