Molecule SMILES: CN=C1OC2(C)CCC12
Rotational constants A, B, C (GHz): 3.01782, 1.27044, 1.06073
Dipole moment mu (Debye): 2.4692
Isotropic polarizability alpha (Bohr^3): 82.61
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1230.1211
Zero-point vibrational energy (Hartree): 0.169983
Internal energy at 0 K (Hartree): -403.141833
Internal energy at 298.15 K (Hartree): -403.132715
Enthalpy at 298.15 K (Hartree): -403.131771
Free energy at 298.15 K (Hartree): -403.176077
Heat capacity at 298.15 K (cal/mol K): 33.651
Atomization energy at 0 K (kcal/mol): -1922.051281874
Atomization energy at 298.15 K (kcal/mol): -1934.105102255
Atomization enthalpy at 298.15 K (kcal/mol): -1945.367006278
Atomization free energy at 298.15 K (kcal/mol): -1787.291214088