Molecule SMILES: C1C(CO1)CCOC=O
Rotational constants A, B, C (GHz): 5.26564, 0.57514, 0.56316
Dipole moment mu (Debye): 3.0362
Isotropic polarizability alpha (Bohr^3): 73.35
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1922.0366
Zero-point vibrational energy (Hartree): 0.158082
Internal energy at 0 K (Hartree): -460.156813
Internal energy at 298.15 K (Hartree): -460.147306
Enthalpy at 298.15 K (Hartree): -460.146362
Free energy at 298.15 K (Hartree): -460.193688
Heat capacity at 298.15 K (cal/mol K): 32.109
Atomization energy at 0 K (kcal/mol): -1807.0464524261
Atomization energy at 298.15 K (kcal/mol): -1817.9669915531
Atomization enthalpy at 298.15 K (kcal/mol): -1828.635899571
Atomization free energy at 298.15 K (kcal/mol): -1680.4189012801