Molecule SMILES: CC1(C)C2CC1(O)C2
Rotational constants A, B, C (GHz): 2.63597, 2.02247, 1.9408
Dipole moment mu (Debye): 1.1347
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3354
Electronic spatial extent r2 (Bohr^2): 875.5415
Zero-point vibrational energy (Hartree): 0.17627
Internal energy at 0 K (Hartree): -348.956517
Internal energy at 298.15 K (Hartree): -348.948181
Enthalpy at 298.15 K (Hartree): -348.947237
Free energy at 298.15 K (Hartree): -348.988696
Heat capacity at 298.15 K (cal/mol K): 32.615
Atomization energy at 0 K (kcal/mol): -1858.2160463221
Atomization energy at 298.15 K (kcal/mol): -1870.760578741
Atomization enthalpy at 298.15 K (kcal/mol): -1882.023110273
Atomization free energy at 298.15 K (kcal/mol): -1724.9099168891