Molecule SMILES: CC12OC1C1OCC1=C2
Rotational constants A, B, C (GHz): 4.15462, 1.38838, 1.20803
Dipole moment mu (Debye): 2.576
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.2313
Electronic spatial extent r2 (Bohr^2): 1043.7239
Zero-point vibrational energy (Hartree): 0.135772
Internal energy at 0 K (Hartree): -421.764668
Internal energy at 298.15 K (Hartree): -421.75728
Enthalpy at 298.15 K (Hartree): -421.756336
Free energy at 298.15 K (Hartree): -421.796245
Heat capacity at 298.15 K (cal/mol K): 28.976
Atomization energy at 0 K (kcal/mol): -1697.990408298
Atomization energy at 298.15 K (kcal/mol): -1708.4641610171
Atomization enthalpy at 298.15 K (kcal/mol): -1717.947077025
Atomization free energy at 298.15 K (kcal/mol): -1581.6652999141