Molecule SMILES: CC(O)C1OCC1=NO
Rotational constants A, B, C (GHz): 3.087, 1.04158, 0.92102
Dipole moment mu (Debye): 2.044
Isotropic polarizability alpha (Bohr^3): 71.81
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2398
Electronic spatial extent r2 (Bohr^2): 1301.4049
Zero-point vibrational energy (Hartree): 0.145134
Internal energy at 0 K (Hartree): -476.151925
Internal energy at 298.15 K (Hartree): -476.142438
Enthalpy at 298.15 K (Hartree): -476.141494
Free energy at 298.15 K (Hartree): -476.186564
Heat capacity at 298.15 K (cal/mol K): 34.519
Atomization energy at 0 K (kcal/mol): -1655.3750170901
Atomization energy at 298.15 K (kcal/mol): -1665.4189261441
Atomization enthalpy at 298.15 K (kcal/mol): -1675.4948381571
Atomization free energy at 298.15 K (kcal/mol): -1533.721729787