Molecule SMILES: CC(=NO)C12CCC1N2
Rotational constants A, B, C (GHz): 3.41705, 1.12987, 0.9322
Dipole moment mu (Debye): 1.262
Isotropic polarizability alpha (Bohr^3): 80.78
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 1278.7106
Zero-point vibrational energy (Hartree): 0.15855
Internal energy at 0 K (Hartree): -419.13234
Internal energy at 298.15 K (Hartree): -419.123364
Enthalpy at 298.15 K (Hartree): -419.12242
Free energy at 298.15 K (Hartree): -419.166354
Heat capacity at 298.15 K (cal/mol K): 33.641
Atomization energy at 0 K (kcal/mol): -1767.490167593
Atomization energy at 298.15 K (kcal/mol): -1778.743913999
Atomization enthalpy at 298.15 K (kcal/mol): -1789.412822017
Atomization free energy at 298.15 K (kcal/mol): -1638.963146704