Molecule SMILES: CCC1CC2(CC12)C=O
Rotational constants A, B, C (GHz): 3.72848, 0.94096, 0.82318
Dipole moment mu (Debye): 3.2798
Isotropic polarizability alpha (Bohr^3): 85.53
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1452.695
Zero-point vibrational energy (Hartree): 0.181704
Internal energy at 0 K (Hartree): -387.084408
Internal energy at 298.15 K (Hartree): -387.075251
Enthalpy at 298.15 K (Hartree): -387.074306
Free energy at 298.15 K (Hartree): -387.118517
Heat capacity at 298.15 K (cal/mol K): 34.323
Atomization energy at 0 K (kcal/mol): -2034.6207488931
Atomization energy at 298.15 K (kcal/mol): -2047.5392766761
Atomization enthalpy at 298.15 K (kcal/mol): -2059.393549195
Atomization free energy at 298.15 K (kcal/mol): -1893.3985934251