Molecule SMILES: OCC12CC(N1)C2=NO
Rotational constants A, B, C (GHz): 3.37236, 1.08468, 0.94372
Dipole moment mu (Debye): 0.9358
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1249.2283
Zero-point vibrational energy (Hartree): 0.135085
Internal energy at 0 K (Hartree): -455.005573
Internal energy at 298.15 K (Hartree): -454.99689
Enthalpy at 298.15 K (Hartree): -454.995946
Free energy at 298.15 K (Hartree): -455.03929
Heat capacity at 298.15 K (cal/mol K): 32.251
Atomization energy at 0 K (kcal/mol): -1551.6095013411
Atomization energy at 298.15 K (kcal/mol): -1561.269374887
Atomization enthalpy at 298.15 K (kcal/mol): -1570.752290895
Atomization free energy at 298.15 K (kcal/mol): -1436.011048379