Molecule SMILES: CC1(CC2(CC2)O1)C=O
Rotational constants A, B, C (GHz): 2.94282, 1.2468, 1.05219
Dipole moment mu (Debye): 1.9923
Isotropic polarizability alpha (Bohr^3): 76.71
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1205.508
Zero-point vibrational energy (Hartree): 0.156184
Internal energy at 0 K (Hartree): -423.007025
Internal energy at 298.15 K (Hartree): -422.997932
Enthalpy at 298.15 K (Hartree): -422.996988
Free energy at 298.15 K (Hartree): -423.041345
Heat capacity at 298.15 K (cal/mol K): 33.89
Atomization energy at 0 K (kcal/mol): -1849.7289870971
Atomization energy at 298.15 K (kcal/mol): -1860.9099424591
Atomization enthalpy at 298.15 K (kcal/mol): -1871.578850477
Atomization free energy at 298.15 K (kcal/mol): -1721.7541741281