Molecule SMILES: O=C1CC2(CN3CC23)O1
Rotational constants A, B, C (GHz): 5.08777, 1.10252, 1.06098
Dipole moment mu (Debye): 3.8962
Isotropic polarizability alpha (Bohr^3): 68.69
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 1126.958
Zero-point vibrational energy (Hartree): 0.124664
Internal energy at 0 K (Hartree): -437.860721
Internal energy at 298.15 K (Hartree): -437.853586
Enthalpy at 298.15 K (Hartree): -437.852642
Free energy at 298.15 K (Hartree): -437.892513
Heat capacity at 298.15 K (cal/mol K): 27.741
Atomization energy at 0 K (kcal/mol): -1609.6603589311
Atomization energy at 298.15 K (kcal/mol): -1619.4036911741
Atomization enthalpy at 298.15 K (kcal/mol): -1628.293611177
Atomization free energy at 298.15 K (kcal/mol): -1499.8475389491