Molecule SMILES: CC(NC=O)C(=O)C=O
Rotational constants A, B, C (GHz): 2.94542, 1.00195, 0.85065
Dipole moment mu (Debye): 2.8556
Isotropic polarizability alpha (Bohr^3): 67.8
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.1131
HOMO-LUMO gap (Hartree): 0.1465
Electronic spatial extent r2 (Bohr^2): 1335.3237
Zero-point vibrational energy (Hartree): 0.121277
Internal energy at 0 K (Hartree): -475.065704
Internal energy at 298.15 K (Hartree): -475.056043
Enthalpy at 298.15 K (Hartree): -475.055099
Free energy at 298.15 K (Hartree): -475.101187
Heat capacity at 298.15 K (cal/mol K): 32.984
Atomization energy at 0 K (kcal/mol): -1601.613183515
Atomization energy at 298.15 K (kcal/mol): -1609.770800515
Atomization enthalpy at 298.15 K (kcal/mol): -1618.660720518
Atomization free energy at 298.15 K (kcal/mol): -1493.86047558