Molecule SMILES: CN=C1OC2CCC12
Rotational constants A, B, C (GHz): 5.06908, 1.49125, 1.33943
Dipole moment mu (Debye): 2.2334
Isotropic polarizability alpha (Bohr^3): 71.23
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 968.7034
Zero-point vibrational energy (Hartree): 0.142686
Internal energy at 0 K (Hartree): -363.842838
Internal energy at 298.15 K (Hartree): -363.835327
Enthalpy at 298.15 K (Hartree): -363.834383
Free energy at 298.15 K (Hartree): -363.875093
Heat capacity at 298.15 K (cal/mol K): 27.388
Atomization energy at 0 K (kcal/mol): -1638.619899281
Atomization energy at 298.15 K (kcal/mol): -1649.015840884
Atomization enthalpy at 298.15 K (kcal/mol): -1658.499384401
Atomization free energy at 298.15 K (kcal/mol): -1525.109796271