Molecule SMILES: CC(C)C(=O)C1CO1
Rotational constants A, B, C (GHz): 4.01729, 1.30827, 1.12491
Dipole moment mu (Debye): 3.4331
Isotropic polarizability alpha (Bohr^3): 68.75
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1108.1578
Zero-point vibrational energy (Hartree): 0.151225
Internal energy at 0 K (Hartree): -384.936244
Internal energy at 298.15 K (Hartree): -384.927229
Enthalpy at 298.15 K (Hartree): -384.926285
Free energy at 298.15 K (Hartree): -384.970529
Heat capacity at 298.15 K (cal/mol K): 31.695
Atomization energy at 0 K (kcal/mol): -1709.161323516
Atomization energy at 298.15 K (kcal/mol): -1719.5020443271
Atomization enthalpy at 298.15 K (kcal/mol): -1729.578583849
Atomization free energy at 298.15 K (kcal/mol): -1590.291666137