Molecule SMILES: CC(C(N)=O)C(C)(C)O
Rotational constants A, B, C (GHz): 2.31633, 1.2619, 1.14137
Dipole moment mu (Debye): 4.6182
Isotropic polarizability alpha (Bohr^3): 78.39
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1237.1337
Zero-point vibrational energy (Hartree): 0.191461
Internal energy at 0 K (Hartree): -441.537587
Internal energy at 298.15 K (Hartree): -441.526635
Enthalpy at 298.15 K (Hartree): -441.525691
Free energy at 298.15 K (Hartree): -441.572999
Heat capacity at 298.15 K (cal/mol K): 40.95
Atomization energy at 0 K (kcal/mol): -2033.372005983
Atomization energy at 298.15 K (kcal/mol): -2046.051452837
Atomization enthalpy at 298.15 K (kcal/mol): -2058.49934887
Atomization free energy at 298.15 K (kcal/mol): -1885.717883265