Molecule SMILES: CC(=O)C1NC(=O)C1O
Rotational constants A, B, C (GHz): 2.85399, 1.29742, 1.10376
Dipole moment mu (Debye): 3.7878
Isotropic polarizability alpha (Bohr^3): 65.73
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1121.7267
Zero-point vibrational energy (Hartree): 0.121836
Internal energy at 0 K (Hartree): -475.054132
Internal energy at 298.15 K (Hartree): -475.044724
Enthalpy at 298.15 K (Hartree): -475.04378
Free energy at 298.15 K (Hartree): -475.089789
Heat capacity at 298.15 K (cal/mol K): 32.742
Atomization energy at 0 K (kcal/mol): -1594.351649367
Atomization energy at 298.15 K (kcal/mol): -1602.668026144
Atomization enthalpy at 298.15 K (kcal/mol): -1611.5579461471
Atomization free energy at 298.15 K (kcal/mol): -1486.708127998