Molecule SMILES: CC1CC2(C)OC2C1=O
Rotational constants A, B, C (GHz): 2.6884, 1.45373, 1.18451
Dipole moment mu (Debye): 3.1964
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1120.7282
Zero-point vibrational energy (Hartree): 0.158284
Internal energy at 0 K (Hartree): -423.0501
Internal energy at 298.15 K (Hartree): -423.041418
Enthalpy at 298.15 K (Hartree): -423.040473
Free energy at 298.15 K (Hartree): -423.083192
Heat capacity at 298.15 K (cal/mol K): 32.986
Atomization energy at 0 K (kcal/mol): -1876.7589372721
Atomization energy at 298.15 K (kcal/mol): -1888.1977988331
Atomization enthalpy at 298.15 K (kcal/mol): -1898.8660793421
Atomization free energy at 298.15 K (kcal/mol): -1748.0135432511