Molecule SMILES: CC(C)c1n[nH]c(=O)o1
Rotational constants A, B, C (GHz): 3.89021, 1.08348, 0.8997
Dipole moment mu (Debye): 3.1198
Isotropic polarizability alpha (Bohr^3): 70.48
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1286.7564
Zero-point vibrational energy (Hartree): 0.135772
Internal energy at 0 K (Hartree): -455.20021
Internal energy at 298.15 K (Hartree): -455.191391
Enthalpy at 298.15 K (Hartree): -455.190447
Free energy at 298.15 K (Hartree): -455.234208
Heat capacity at 298.15 K (cal/mol K): 31.882
Atomization energy at 0 K (kcal/mol): -1673.7459705741
Atomization energy at 298.15 K (kcal/mol): -1683.3205028961
Atomization enthalpy at 298.15 K (kcal/mol): -1692.8034189041
Atomization free energy at 298.15 K (kcal/mol): -1558.3238476411