Molecule SMILES: C1C(CC(=O)NC1=O)O
Rotational constants A, B, C (GHz): 1.93651, 1.69844, 0.93331
Dipole moment mu (Debye): 2.7701
Isotropic polarizability alpha (Bohr^3): 66.78
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1176.1413
Zero-point vibrational energy (Hartree): 0.125379
Internal energy at 0 K (Hartree): -475.105113
Internal energy at 298.15 K (Hartree): -475.097068
Enthalpy at 298.15 K (Hartree): -475.096124
Free energy at 298.15 K (Hartree): -475.137979
Heat capacity at 298.15 K (cal/mol K): 30.202
Atomization energy at 0 K (kcal/mol): -1626.3426856961
Atomization energy at 298.15 K (kcal/mol): -1635.51435724
Atomization enthalpy at 298.15 K (kcal/mol): -1644.404277243
Atomization free energy at 298.15 K (kcal/mol): -1516.947786708