Molecule SMILES: CC1=CCOCC1=NO
Rotational constants A, B, C (GHz): 2.27639, 1.55499, 0.95257
Dipole moment mu (Debye): 1.1495
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.1981
Electronic spatial extent r2 (Bohr^2): 1211.6549
Zero-point vibrational energy (Hartree): 0.147384
Internal energy at 0 K (Hartree): -439.056743
Internal energy at 298.15 K (Hartree): -439.048095
Enthalpy at 298.15 K (Hartree): -439.047151
Free energy at 298.15 K (Hartree): -439.089952
Heat capacity at 298.15 K (cal/mol K): 32.558
Atomization energy at 0 K (kcal/mol): -1732.3233082151
Atomization energy at 298.15 K (kcal/mol): -1742.894324829
Atomization enthalpy at 298.15 K (kcal/mol): -1752.970236842
Atomization free energy at 298.15 K (kcal/mol): -1610.028706714