Molecule SMILES: CC1C(=O)OC2CC12O
Rotational constants A, B, C (GHz): 2.55198, 1.63129, 1.21735
Dipole moment mu (Debye): 4.2252
Isotropic polarizability alpha (Bohr^3): 67.28
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1037.46
Zero-point vibrational energy (Hartree): 0.13511
Internal energy at 0 K (Hartree): -458.989169
Internal energy at 298.15 K (Hartree): -458.980981
Enthalpy at 298.15 K (Hartree): -458.980037
Free energy at 298.15 K (Hartree): -459.021659
Heat capacity at 298.15 K (cal/mol K): 31.498
Atomization energy at 0 K (kcal/mol): -1702.1909535441
Atomization energy at 298.15 K (kcal/mol): -1712.162071554
Atomization enthalpy at 298.15 K (kcal/mol): -1721.644987562
Atomization free energy at 298.15 K (kcal/mol): -1586.182737205