Molecule SMILES: C1CC(=NO)C=C1
Rotational constants A, B, C (GHz): 6.62487, 1.97278, 1.54898
Dipole moment mu (Debye): 1.3282
Isotropic polarizability alpha (Bohr^3): 64.84
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.1929
Electronic spatial extent r2 (Bohr^2): 764.0667
Zero-point vibrational energy (Hartree): 0.114241
Internal energy at 0 K (Hartree): -324.555069
Internal energy at 298.15 K (Hartree): -324.548544
Enthalpy at 298.15 K (Hartree): -324.5476
Free energy at 298.15 K (Hartree): -324.585842
Heat capacity at 298.15 K (cal/mol K): 23.956
Atomization energy at 0 K (kcal/mol): -1362.232932722
Atomization energy at 298.15 K (kcal/mol): -1370.581312458
Atomization enthalpy at 298.15 K (kcal/mol): -1378.286495469
Atomization free energy at 298.15 K (kcal/mol): -1270.290941551