Molecule SMILES: CC(C)C1COC(=O)C1
Rotational constants A, B, C (GHz): 3.54455, 0.97451, 0.79556
Dipole moment mu (Debye): 4.6176
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1451.1178
Zero-point vibrational energy (Hartree): 0.182503
Internal energy at 0 K (Hartree): -424.286562
Internal energy at 298.15 K (Hartree): -424.277303
Enthalpy at 298.15 K (Hartree): -424.276359
Free energy at 298.15 K (Hartree): -424.320777
Heat capacity at 298.15 K (cal/mol K): 34.557
Atomization energy at 0 K (kcal/mol): -2024.7983505161
Atomization energy at 298.15 K (kcal/mol): -2037.6522448721
Atomization enthalpy at 298.15 K (kcal/mol): -2049.5071449001
Atomization free energy at 298.15 K (kcal/mol): -1883.3866873301