Molecule SMILES: CC1C2OC2C2(O)CC12
Rotational constants A, B, C (GHz): 2.80887, 1.58719, 1.28461
Dipole moment mu (Debye): 0.5466
Isotropic polarizability alpha (Bohr^3): 73.62
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3272
Electronic spatial extent r2 (Bohr^2): 1040.9554
Zero-point vibrational energy (Hartree): 0.159107
Internal energy at 0 K (Hartree): -422.99829
Internal energy at 298.15 K (Hartree): -422.990296
Enthalpy at 298.15 K (Hartree): -422.989352
Free energy at 298.15 K (Hartree): -423.030225
Heat capacity at 298.15 K (cal/mol K): 32.173
Atomization energy at 0 K (kcal/mol): -1844.2476959821
Atomization energy at 298.15 K (kcal/mol): -1856.118283735
Atomization enthalpy at 298.15 K (kcal/mol): -1866.787191753
Atomization free energy at 298.15 K (kcal/mol): -1714.776274048