Molecule SMILES: CCC1(C)OCC(=O)O1
Rotational constants A, B, C (GHz): 2.40029, 1.3982, 1.22211
Dipole moment mu (Debye): 3.0361
Isotropic polarizability alpha (Bohr^3): 71.34
HOMO energy (Hartree): -0.2709
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1137.1031
Zero-point vibrational energy (Hartree): 0.157522
Internal energy at 0 K (Hartree): -460.221071
Internal energy at 298.15 K (Hartree): -460.211939
Enthalpy at 298.15 K (Hartree): -460.210995
Free energy at 298.15 K (Hartree): -460.255063
Heat capacity at 298.15 K (cal/mol K): 33.745
Atomization energy at 0 K (kcal/mol): -1847.3689257481
Atomization energy at 298.15 K (kcal/mol): -1858.52478075
Atomization enthalpy at 298.15 K (kcal/mol): -1869.1936887681
Atomization free energy at 298.15 K (kcal/mol): -1718.9322661551