Molecule SMILES: NC(=O)C12CC(CC1)O2
Rotational constants A, B, C (GHz): 3.32465, 1.38025, 1.21916
Dipole moment mu (Debye): 2.6223
Isotropic polarizability alpha (Bohr^3): 71.26
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1062.7842
Zero-point vibrational energy (Hartree): 0.149112
Internal energy at 0 K (Hartree): -439.104636
Internal energy at 298.15 K (Hartree): -439.096678
Enthalpy at 298.15 K (Hartree): -439.095734
Free energy at 298.15 K (Hartree): -439.13742
Heat capacity at 298.15 K (cal/mol K): 30.941
Atomization energy at 0 K (kcal/mol): -1762.3765967521
Atomization energy at 298.15 K (kcal/mol): -1773.3805945761
Atomization enthalpy at 298.15 K (kcal/mol): -1783.456506589
Atomization free energy at 298.15 K (kcal/mol): -1639.815303926