Molecule SMILES: C1CC(=NO)C(=NO)C1
Rotational constants A, B, C (GHz): 1.87615, 1.75846, 0.93361
Dipole moment mu (Debye): 0.7666
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): -0.0417
HOMO-LUMO gap (Hartree): 0.1862
Electronic spatial extent r2 (Bohr^2): 1211.1087
Zero-point vibrational energy (Hartree): 0.13584
Internal energy at 0 K (Hartree): -455.076552
Internal energy at 298.15 K (Hartree): -455.068085
Enthalpy at 298.15 K (Hartree): -455.067141
Free energy at 298.15 K (Hartree): -455.109728
Heat capacity at 298.15 K (cal/mol K): 32.048
Atomization energy at 0 K (kcal/mol): -1596.1494626521
Atomization energy at 298.15 K (kcal/mol): -1605.944878142
Atomization enthalpy at 298.15 K (kcal/mol): -1615.42779415
Atomization free energy at 298.15 K (kcal/mol): -1480.2115273211