Molecule SMILES: CC(C)C1OCC1O
Rotational constants A, B, C (GHz): 2.92377, 1.7399, 1.22526
Dipole moment mu (Debye): 2.4233
Isotropic polarizability alpha (Bohr^3): 71.24
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.3033
Electronic spatial extent r2 (Bohr^2): 1043.4864
Zero-point vibrational energy (Hartree): 0.175412
Internal energy at 0 K (Hartree): -386.123505
Internal energy at 298.15 K (Hartree): -386.1143
Enthalpy at 298.15 K (Hartree): -386.113356
Free energy at 298.15 K (Hartree): -386.157407
Heat capacity at 298.15 K (cal/mol K): 33.414
Atomization energy at 0 K (kcal/mol): -1826.3266664511
Atomization energy at 298.15 K (kcal/mol): -1838.3252660401
Atomization enthalpy at 298.15 K (kcal/mol): -1849.587797572
Atomization free energy at 298.15 K (kcal/mol): -1693.845711353