Molecule SMILES: C1CC1(C(=O)C(=O)N)O
Rotational constants A, B, C (GHz): 2.95766, 1.33379, 1.01077
Dipole moment mu (Debye): 2.4626
Isotropic polarizability alpha (Bohr^3): 67.94
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0732
HOMO-LUMO gap (Hartree): 0.1664
Electronic spatial extent r2 (Bohr^2): 1152.407
Zero-point vibrational energy (Hartree): 0.122845
Internal energy at 0 K (Hartree): -475.057488
Internal energy at 298.15 K (Hartree): -475.048731
Enthalpy at 298.15 K (Hartree): -475.047787
Free energy at 298.15 K (Hartree): -475.091283
Heat capacity at 298.15 K (cal/mol K): 32.953
Atomization energy at 0 K (kcal/mol): -1596.457569571
Atomization energy at 298.15 K (kcal/mol): -1605.182454707
Atomization enthalpy at 298.15 K (kcal/mol): -1614.07237471
Atomization free energy at 298.15 K (kcal/mol): -1487.645626444