Molecule SMILES: CC(=O)C1CC2CC12
Rotational constants A, B, C (GHz): 3.90017, 1.57451, 1.48941
Dipole moment mu (Debye): 2.7382
Isotropic polarizability alpha (Bohr^3): 71.31
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 938.4086
Zero-point vibrational energy (Hartree): 0.153214
Internal energy at 0 K (Hartree): -347.795955
Internal energy at 298.15 K (Hartree): -347.788073
Enthalpy at 298.15 K (Hartree): -347.787129
Free energy at 298.15 K (Hartree): -347.828733
Heat capacity at 298.15 K (cal/mol K): 29.257
Atomization energy at 0 K (kcal/mol): -1757.804566178
Atomization energy at 298.15 K (kcal/mol): -1768.856882195
Atomization enthalpy at 298.15 K (kcal/mol): -1778.933421717
Atomization free energy at 298.15 K (kcal/mol): -1638.245276408