Molecule SMILES: CC1C2C(=O)OCC12O
Rotational constants A, B, C (GHz): 2.41611, 1.52976, 1.31678
Dipole moment mu (Debye): 3.4935
Isotropic polarizability alpha (Bohr^3): 68.33
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1036.2428
Zero-point vibrational energy (Hartree): 0.135831
Internal energy at 0 K (Hartree): -458.992165
Internal energy at 298.15 K (Hartree): -458.98404
Enthalpy at 298.15 K (Hartree): -458.983095
Free energy at 298.15 K (Hartree): -459.024543
Heat capacity at 298.15 K (cal/mol K): 31.158
Atomization energy at 0 K (kcal/mol): -1704.0709705081
Atomization energy at 298.15 K (kcal/mol): -1714.081621585
Atomization enthalpy at 298.15 K (kcal/mol): -1723.563910084
Atomization free energy at 298.15 K (kcal/mol): -1587.992473161