Molecule SMILES: CC1(OC11CCC1)C=O
Rotational constants A, B, C (GHz): 2.88076, 1.20746, 1.06311
Dipole moment mu (Debye): 2.7469
Isotropic polarizability alpha (Bohr^3): 77.14
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1212.4664
Zero-point vibrational energy (Hartree): 0.156511
Internal energy at 0 K (Hartree): -423.015057
Internal energy at 298.15 K (Hartree): -423.005879
Enthalpy at 298.15 K (Hartree): -423.004934
Free energy at 298.15 K (Hartree): -423.049297
Heat capacity at 298.15 K (cal/mol K): 33.667
Atomization energy at 0 K (kcal/mol): -1854.7691393851
Atomization energy at 298.15 K (kcal/mol): -1865.8967564821
Atomization enthalpy at 298.15 K (kcal/mol): -1876.565036991
Atomization free energy at 298.15 K (kcal/mol): -1726.7441256961