Molecule SMILES: CC1CC2OC(=O)C12O
Rotational constants A, B, C (GHz): 2.11706, 1.6436, 1.53887
Dipole moment mu (Debye): 2.9531
Isotropic polarizability alpha (Bohr^3): 67.76
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 997.7051
Zero-point vibrational energy (Hartree): 0.134869
Internal energy at 0 K (Hartree): -458.974438
Internal energy at 298.15 K (Hartree): -458.966027
Enthalpy at 298.15 K (Hartree): -458.965083
Free energy at 298.15 K (Hartree): -459.007419
Heat capacity at 298.15 K (cal/mol K): 31.407
Atomization energy at 0 K (kcal/mol): -1692.9471184651
Atomization energy at 298.15 K (kcal/mol): -1702.778301968
Atomization enthalpy at 298.15 K (kcal/mol): -1712.261217976
Atomization free energy at 298.15 K (kcal/mol): -1577.2470090451