Molecule SMILES: CC(C)(CO)N(C)C=O
Rotational constants A, B, C (GHz): 2.7749, 1.02601, 0.94092
Dipole moment mu (Debye): 4.1522
Isotropic polarizability alpha (Bohr^3): 79.72
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1361.7767
Zero-point vibrational energy (Hartree): 0.191654
Internal energy at 0 K (Hartree): -441.50118
Internal energy at 298.15 K (Hartree): -441.490212
Enthalpy at 298.15 K (Hartree): -441.489268
Free energy at 298.15 K (Hartree): -441.537103
Heat capacity at 298.15 K (cal/mol K): 39.921
Atomization energy at 0 K (kcal/mol): -2010.52628582
Atomization energy at 298.15 K (kcal/mol): -2023.19569253
Atomization enthalpy at 298.15 K (kcal/mol): -2035.643588563
Atomization free energy at 298.15 K (kcal/mol): -1863.192820201