Molecule SMILES: CC1(COC1=O)N1CC1
Rotational constants A, B, C (GHz): 2.32723, 1.56049, 1.41865
Dipole moment mu (Debye): 2.7391
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 1031.9249
Zero-point vibrational energy (Hartree): 0.146887
Internal energy at 0 K (Hartree): -439.077005
Internal energy at 298.15 K (Hartree): -439.068419
Enthalpy at 298.15 K (Hartree): -439.067475
Free energy at 298.15 K (Hartree): -439.110324
Heat capacity at 298.15 K (cal/mol K): 31.727
Atomization energy at 0 K (kcal/mol): -1745.0378955731
Atomization energy at 298.15 K (kcal/mol): -1755.647817745
Atomization enthalpy at 298.15 K (kcal/mol): -1765.723729758
Atomization free energy at 298.15 K (kcal/mol): -1622.812320062