Molecule SMILES: O=CC12CC(N1)C1OC21
Rotational constants A, B, C (GHz): 3.36624, 1.50846, 1.32957
Dipole moment mu (Debye): 4.2909
Isotropic polarizability alpha (Bohr^3): 68.5
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.2027
Electronic spatial extent r2 (Bohr^2): 965.7786
Zero-point vibrational energy (Hartree): 0.124713
Internal energy at 0 K (Hartree): -437.811253
Internal energy at 298.15 K (Hartree): -437.804362
Enthalpy at 298.15 K (Hartree): -437.803418
Free energy at 298.15 K (Hartree): -437.842746
Heat capacity at 298.15 K (cal/mol K): 27.218
Atomization energy at 0 K (kcal/mol): -1578.6187437191
Atomization energy at 298.15 K (kcal/mol): -1588.5151881581
Atomization enthalpy at 298.15 K (kcal/mol): -1597.405108161
Atomization free energy at 298.15 K (kcal/mol): -1468.618298546