Molecule SMILES: CC1OC2C(OC=O)C12
Rotational constants A, B, C (GHz): 2.74995, 1.34088, 1.15146
Dipole moment mu (Debye): 4.5108
Isotropic polarizability alpha (Bohr^3): 68.79
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1109.877
Zero-point vibrational energy (Hartree): 0.134422
Internal energy at 0 K (Hartree): -458.934257
Internal energy at 298.15 K (Hartree): -458.925924
Enthalpy at 298.15 K (Hartree): -458.92498
Free energy at 298.15 K (Hartree): -458.967614
Heat capacity at 298.15 K (cal/mol K): 30.538
Atomization energy at 0 K (kcal/mol): -1667.7331793361
Atomization energy at 298.15 K (kcal/mol): -1677.613308541
Atomization enthalpy at 298.15 K (kcal/mol): -1687.096224549
Atomization free energy at 298.15 K (kcal/mol): -1552.2690133001