Molecule SMILES: CC(C)N(C=O)C(=O)C
Rotational constants A, B, C (GHz): 1.94906, 1.39759, 1.00043
Dipole moment mu (Debye): 6.1431
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1285.8545
Zero-point vibrational energy (Hartree): 0.167776
Internal energy at 0 K (Hartree): -440.334593
Internal energy at 298.15 K (Hartree): -440.324058
Enthalpy at 298.15 K (Hartree): -440.323114
Free energy at 298.15 K (Hartree): -440.371442
Heat capacity at 298.15 K (cal/mol K): 37.208
Atomization energy at 0 K (kcal/mol): -1906.334063951
Atomization energy at 298.15 K (kcal/mol): -1917.49807657
Atomization enthalpy at 298.15 K (kcal/mol): -1928.759980593
Atomization free energy at 298.15 K (kcal/mol): -1772.952633438