Molecule SMILES: C1C(=O)CC1(C(=O)N)O
Rotational constants A, B, C (GHz): 3.3712, 1.15524, 1.00045
Dipole moment mu (Debye): 3.9514
Isotropic polarizability alpha (Bohr^3): 66.04
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1169.0568
Zero-point vibrational energy (Hartree): 0.121385
Internal energy at 0 K (Hartree): -475.062212
Internal energy at 298.15 K (Hartree): -475.052957
Enthalpy at 298.15 K (Hartree): -475.052013
Free energy at 298.15 K (Hartree): -475.096962
Heat capacity at 298.15 K (cal/mol K): 33.81
Atomization energy at 0 K (kcal/mol): -1599.421922087
Atomization energy at 298.15 K (kcal/mol): -1607.834307741
Atomization enthalpy at 298.15 K (kcal/mol): -1616.724227744
Atomization free energy at 298.15 K (kcal/mol): -1491.209250055