Molecule SMILES: CC(NC(C)C=O)C=O
Rotational constants A, B, C (GHz): 3.53677, 0.75473, 0.6442
Dipole moment mu (Debye): 1.5224
Isotropic polarizability alpha (Bohr^3): 77.4
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 1690.701
Zero-point vibrational energy (Hartree): 0.166391
Internal energy at 0 K (Hartree): -440.292503
Internal energy at 298.15 K (Hartree): -440.281551
Enthalpy at 298.15 K (Hartree): -440.280607
Free energy at 298.15 K (Hartree): -440.3309
Heat capacity at 298.15 K (cal/mol K): 37.459
Atomization energy at 0 K (kcal/mol): -1879.9222101411
Atomization energy at 298.15 K (kcal/mol): -1890.824551507
Atomization enthalpy at 298.15 K (kcal/mol): -1902.08645553
Atomization free energy at 298.15 K (kcal/mol): -1747.51216356