Molecule SMILES: CC1CC(=O)NC(=O)O1
Rotational constants A, B, C (GHz): 2.00958, 1.77742, 0.9746
Dipole moment mu (Debye): 3.3129
Isotropic polarizability alpha (Bohr^3): 66.9
HOMO energy (Hartree): -0.2721
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1155.6694
Zero-point vibrational energy (Hartree): 0.125242
Internal energy at 0 K (Hartree): -475.119646
Internal energy at 298.15 K (Hartree): -475.111648
Enthalpy at 298.15 K (Hartree): -475.110703
Free energy at 298.15 K (Hartree): -475.152446
Heat capacity at 298.15 K (cal/mol K): 29.742
Atomization energy at 0 K (kcal/mol): -1635.4622739931
Atomization energy at 298.15 K (kcal/mol): -1644.66343846
Atomization enthalpy at 298.15 K (kcal/mol): -1653.5527309541
Atomization free energy at 298.15 K (kcal/mol): -1526.0259594111