Molecule SMILES: O=CC1CN2CC(C2)O1
Rotational constants A, B, C (GHz): 3.34699, 1.39961, 1.27499
Dipole moment mu (Debye): 2.3413
Isotropic polarizability alpha (Bohr^3): 71.6
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.1899
Electronic spatial extent r2 (Bohr^2): 1028.804
Zero-point vibrational energy (Hartree): 0.14868
Internal energy at 0 K (Hartree): -439.046104
Internal energy at 298.15 K (Hartree): -439.03869
Enthalpy at 298.15 K (Hartree): -439.037746
Free energy at 298.15 K (Hartree): -439.078283
Heat capacity at 298.15 K (cal/mol K): 28.835
Atomization energy at 0 K (kcal/mol): -1725.6472399641
Atomization energy at 298.15 K (kcal/mol): -1736.992602684
Atomization enthalpy at 298.15 K (kcal/mol): -1747.068514697
Atomization free energy at 298.15 K (kcal/mol): -1602.706304193