Molecule SMILES: CC(C)C1OCC1C=O
Rotational constants A, B, C (GHz): 2.07935, 1.38868, 0.927
Dipole moment mu (Debye): 1.288
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1313.009
Zero-point vibrational energy (Hartree): 0.180225
Internal energy at 0 K (Hartree): -424.221202
Internal energy at 298.15 K (Hartree): -424.211249
Enthalpy at 298.15 K (Hartree): -424.210305
Free energy at 298.15 K (Hartree): -424.256825
Heat capacity at 298.15 K (cal/mol K): 35.647
Atomization energy at 0 K (kcal/mol): -1983.7843622761
Atomization energy at 298.15 K (kcal/mol): -1996.202765386
Atomization enthalpy at 298.15 K (kcal/mol): -2008.057665414
Atomization free energy at 298.15 K (kcal/mol): -1843.256231762