Molecule SMILES: OC1CC11NC(=O)C1O
Rotational constants A, B, C (GHz): 2.7968, 1.27562, 1.10557
Dipole moment mu (Debye): 3.678
Isotropic polarizability alpha (Bohr^3): 66.4
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1123.471
Zero-point vibrational energy (Hartree): 0.122215
Internal energy at 0 K (Hartree): -475.004443
Internal energy at 298.15 K (Hartree): -474.995409
Enthalpy at 298.15 K (Hartree): -474.994465
Free energy at 298.15 K (Hartree): -475.038624
Heat capacity at 298.15 K (cal/mol K): 32.694
Atomization energy at 0 K (kcal/mol): -1563.171354666
Atomization energy at 298.15 K (kcal/mol): -1571.722419809
Atomization enthalpy at 298.15 K (kcal/mol): -1580.612339812
Atomization free energy at 298.15 K (kcal/mol): -1454.6016300131