Molecule SMILES: CC1OC(=O)C11CN1
Rotational constants A, B, C (GHz): 2.56005, 2.40011, 1.45001
Dipole moment mu (Debye): 5.2581
Isotropic polarizability alpha (Bohr^3): 61.76
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 867.4679
Zero-point vibrational energy (Hartree): 0.118739
Internal energy at 0 K (Hartree): -399.796091
Internal energy at 298.15 K (Hartree): -399.788752
Enthalpy at 298.15 K (Hartree): -399.787807
Free energy at 298.15 K (Hartree): -399.827689
Heat capacity at 298.15 K (cal/mol K): 26.995
Atomization energy at 0 K (kcal/mol): -1472.9525032091
Atomization energy at 298.15 K (kcal/mol): -1481.678643363
Atomization enthalpy at 298.15 K (kcal/mol): -1489.975567361
Atomization free energy at 298.15 K (kcal/mol): -1372.145064886