Molecule SMILES: CC12CCC1C(=O)C2
Rotational constants A, B, C (GHz): 3.25513, 1.93064, 1.50843
Dipole moment mu (Debye): 3.0194
Isotropic polarizability alpha (Bohr^3): 71.74
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 897.6367
Zero-point vibrational energy (Hartree): 0.153193
Internal energy at 0 K (Hartree): -347.805109
Internal energy at 298.15 K (Hartree): -347.797511
Enthalpy at 298.15 K (Hartree): -347.796567
Free energy at 298.15 K (Hartree): -347.837108
Heat capacity at 298.15 K (cal/mol K): 29.184
Atomization energy at 0 K (kcal/mol): -1763.5487835641
Atomization energy at 298.15 K (kcal/mol): -1774.7793121371
Atomization enthalpy at 298.15 K (kcal/mol): -1784.855851659
Atomization free energy at 298.15 K (kcal/mol): -1643.5006642831