Molecule SMILES: CC(=NO)C1CCCC1
Rotational constants A, B, C (GHz): 3.44686, 0.94397, 0.80357
Dipole moment mu (Debye): 0.5981
Isotropic polarizability alpha (Bohr^3): 85.29
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1486.4854
Zero-point vibrational energy (Hartree): 0.194131
Internal energy at 0 K (Hartree): -404.333128
Internal energy at 298.15 K (Hartree): -404.323232
Enthalpy at 298.15 K (Hartree): -404.322288
Free energy at 298.15 K (Hartree): -404.369243
Heat capacity at 298.15 K (cal/mol K): 36.002
Atomization energy at 0 K (kcal/mol): -2041.747996115
Atomization energy at 298.15 K (kcal/mol): -2055.090719982
Atomization enthalpy at 298.15 K (kcal/mol): -2067.538616015
Atomization free energy at 298.15 K (kcal/mol): -1894.791035896