Molecule SMILES: O=C1OC2(CC2)C11CN1
Rotational constants A, B, C (GHz): 2.46229, 1.69952, 1.1896
Dipole moment mu (Debye): 3.016
Isotropic polarizability alpha (Bohr^3): 70.12
HOMO energy (Hartree): -0.2687
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1041.6749
Zero-point vibrational energy (Hartree): 0.124121
Internal energy at 0 K (Hartree): -437.86132
Internal energy at 298.15 K (Hartree): -437.853618
Enthalpy at 298.15 K (Hartree): -437.852674
Free energy at 298.15 K (Hartree): -437.893583
Heat capacity at 298.15 K (cal/mol K): 29.273
Atomization energy at 0 K (kcal/mol): -1610.0362368221
Atomization energy at 298.15 K (kcal/mol): -1619.423771462
Atomization enthalpy at 298.15 K (kcal/mol): -1628.313691465
Atomization free energy at 298.15 K (kcal/mol): -1500.518973579