Molecule SMILES: CC(C)C1COC(=O)O1
Rotational constants A, B, C (GHz): 2.87301, 1.21056, 1.11208
Dipole moment mu (Debye): 5.1194
Isotropic polarizability alpha (Bohr^3): 70.86
HOMO energy (Hartree): -0.2896
LUMO energy (Hartree): 0.044
HOMO-LUMO gap (Hartree): 0.3336
Electronic spatial extent r2 (Bohr^2): 1191.4489
Zero-point vibrational energy (Hartree): 0.15923
Internal energy at 0 K (Hartree): -460.225919
Internal energy at 298.15 K (Hartree): -460.217009
Enthalpy at 298.15 K (Hartree): -460.216064
Free energy at 298.15 K (Hartree): -460.260102
Heat capacity at 298.15 K (cal/mol K): 32.434
Atomization energy at 0 K (kcal/mol): -1850.4110893801
Atomization energy at 298.15 K (kcal/mol): -1861.7062513801
Atomization enthalpy at 298.15 K (kcal/mol): -1872.3745318891
Atomization free energy at 298.15 K (kcal/mol): -1722.0942840061