Molecule SMILES: C1CC2(C1)CCC2=NO
Rotational constants A, B, C (GHz): 3.00676, 1.15781, 0.97488
Dipole moment mu (Debye): 0.712
Isotropic polarizability alpha (Bohr^3): 83.63
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2416
Electronic spatial extent r2 (Bohr^2): 1278.6315
Zero-point vibrational energy (Hartree): 0.170362
Internal energy at 0 K (Hartree): -403.087814
Internal energy at 298.15 K (Hartree): -403.07891
Enthalpy at 298.15 K (Hartree): -403.077965
Free energy at 298.15 K (Hartree): -403.122524
Heat capacity at 298.15 K (cal/mol K): 33.486
Atomization energy at 0 K (kcal/mol): -1888.153873203
Atomization energy at 298.15 K (kcal/mol): -1900.3419805101
Atomization enthalpy at 298.15 K (kcal/mol): -1911.603257024
Atomization free energy at 298.15 K (kcal/mol): -1753.686224611