Molecule SMILES: OCC12CC1C(=O)OC2
Rotational constants A, B, C (GHz): 4.01499, 1.11046, 0.99562
Dipole moment mu (Debye): 5.1068
Isotropic polarizability alpha (Bohr^3): 68.52
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1183.2139
Zero-point vibrational energy (Hartree): 0.136531
Internal energy at 0 K (Hartree): -458.988309
Internal energy at 298.15 K (Hartree): -458.980174
Enthalpy at 298.15 K (Hartree): -458.97923
Free energy at 298.15 K (Hartree): -459.021301
Heat capacity at 298.15 K (cal/mol K): 30.292
Atomization energy at 0 K (kcal/mol): -1701.6512958041
Atomization energy at 298.15 K (kcal/mol): -1711.6556717911
Atomization enthalpy at 298.15 K (kcal/mol): -1721.138587799
Atomization free energy at 298.15 K (kcal/mol): -1585.9580889831