Molecule SMILES: CC1(C)C2CC(C2)C1=O
Rotational constants A, B, C (GHz): 2.2356, 1.7564, 1.52538
Dipole moment mu (Debye): 2.9019
Isotropic polarizability alpha (Bohr^3): 81.68
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1026.1857
Zero-point vibrational energy (Hartree): 0.183287
Internal energy at 0 K (Hartree): -387.106648
Internal energy at 298.15 K (Hartree): -387.098254
Enthalpy at 298.15 K (Hartree): -387.09731
Free energy at 298.15 K (Hartree): -387.139041
Heat capacity at 298.15 K (cal/mol K): 33.423
Atomization energy at 0 K (kcal/mol): -2048.5765490531
Atomization energy at 298.15 K (kcal/mol): -2061.9738662031
Atomization enthalpy at 298.15 K (kcal/mol): -2073.828766231
Atomization free energy at 298.15 K (kcal/mol): -1906.2775881411