Molecule SMILES: N=COC12CC(C1)C2
Rotational constants A, B, C (GHz): 5.52892, 1.2915, 1.26267
Dipole moment mu (Debye): 3.4805
Isotropic polarizability alpha (Bohr^3): 71.32
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1010.4874
Zero-point vibrational energy (Hartree): 0.14296
Internal energy at 0 K (Hartree): -363.81051
Internal energy at 298.15 K (Hartree): -363.803308
Enthalpy at 298.15 K (Hartree): -363.802363
Free energy at 298.15 K (Hartree): -363.843
Heat capacity at 298.15 K (cal/mol K): 26.974
Atomization energy at 0 K (kcal/mol): -1618.333788329
Atomization energy at 298.15 K (kcal/mol): -1628.923630213
Atomization enthalpy at 298.15 K (kcal/mol): -1638.406546221
Atomization free energy at 298.15 K (kcal/mol): -1504.971149934