Molecule SMILES: CC(NC=O)C(C)(C)O
Rotational constants A, B, C (GHz): 2.53197, 1.06845, 0.96388
Dipole moment mu (Debye): 4.179
Isotropic polarizability alpha (Bohr^3): 79.74
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0383
HOMO-LUMO gap (Hartree): 0.2815
Electronic spatial extent r2 (Bohr^2): 1360.2064
Zero-point vibrational energy (Hartree): 0.19115
Internal energy at 0 K (Hartree): -441.52441
Internal energy at 298.15 K (Hartree): -441.513421
Enthalpy at 298.15 K (Hartree): -441.512477
Free energy at 298.15 K (Hartree): -441.560576
Heat capacity at 298.15 K (cal/mol K): 40.428
Atomization energy at 0 K (kcal/mol): -2025.10331989
Atomization energy at 298.15 K (kcal/mol): -2037.759548911
Atomization enthalpy at 298.15 K (kcal/mol): -2050.207444944
Atomization free energy at 298.15 K (kcal/mol): -1877.922338958