Molecule SMILES: CC12OC1C(O)C2=NO
Rotational constants A, B, C (GHz): 2.28383, 1.60468, 1.04349
Dipole moment mu (Debye): 2.1393
Isotropic polarizability alpha (Bohr^3): 69.37
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 1125.7721
Zero-point vibrational energy (Hartree): 0.121685
Internal energy at 0 K (Hartree): -474.933006
Internal energy at 298.15 K (Hartree): -474.924249
Enthalpy at 298.15 K (Hartree): -474.923304
Free energy at 298.15 K (Hartree): -474.966329
Heat capacity at 298.15 K (cal/mol K): 32.554
Atomization energy at 0 K (kcal/mol): -1518.3439942331
Atomization energy at 298.15 K (kcal/mol): -1527.068879369
Atomization enthalpy at 298.15 K (kcal/mol): -1535.958171863
Atomization free energy at 298.15 K (kcal/mol): -1409.235866858