Molecule SMILES: CC(C)C1OCCC1=O
Rotational constants A, B, C (GHz): 2.30662, 1.47898, 0.9915
Dipole moment mu (Debye): 1.8133
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1248.211
Zero-point vibrational energy (Hartree): 0.181505
Internal energy at 0 K (Hartree): -424.258791
Internal energy at 298.15 K (Hartree): -424.249367
Enthalpy at 298.15 K (Hartree): -424.248423
Free energy at 298.15 K (Hartree): -424.293286
Heat capacity at 298.15 K (cal/mol K): 35.045
Atomization energy at 0 K (kcal/mol): -2007.371798077
Atomization energy at 298.15 K (kcal/mol): -2020.122153448
Atomization enthalpy at 298.15 K (kcal/mol): -2031.977053476
Atomization free energy at 298.15 K (kcal/mol): -1866.1358374111